PubChemLite - 4-{[(alpha-acetyl, alpha-carbetoxy)methylene]hydrazine}benzoic acid-[(5-nitro-2-furyl)methylene]hydrazide (C18H17N5O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C(=C(\C)/O)/N=NC1=CC=C(C=C1)C(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-]

InChI

InChI=1S/C18H17N5O7/c1-3-29-18(26)16(11(2)24)21-20-13-6-4-12(5-7-13)17(25)22-19-10-14-8-9-15(30-14)23(27)28/h4-10,24H,3H2,1-2H3,(H,22,25)/b16-11-,19-10+,21-20?

InChIKey

REATYHCBBIGPBY-DHOKVFEGSA-N

Compound name

ethyl (Z)-3-hydroxy-2-[[4-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]phenyl]diazenyl]but-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.12008	195.3
[M+Na]+	438.10202	196.4
[M-H]-	414.10552	204.8
[M+NH4]+	433.14662	203.8
[M+K]+	454.07596	193.4
[M+H-H2O]+	398.11006	189.5
[M+HCOO]-	460.11100	223.4
[M+CH3COO]-	474.12665	228.8
[M+Na-2H]-	436.08747	199.0
[M]+	415.11225	197.1
[M]-	415.11335	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.12008

195.3

[M+Na]+

438.10202

196.4

[M-H]-

414.10552

204.8

[M+NH4]+

433.14662

203.8

[M+K]+

454.07596

193.4

[M+H-H2O]+

398.11006

189.5

[M+HCOO]-

460.11100

223.4

[M+CH3COO]-

474.12665

228.8

[M+Na-2H]-

436.08747

199.0

[M]+

415.11225

197.1

[M]-

415.11335

197.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-{[(alpha-acetyl, alpha-carbetoxy)methylene]hydrazine}benzoic acid-[(5-nitro-2-furyl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe