PubChemLite - Chembl227161 (C21H14Cl2N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)[C@@H]3[C@@H](C(=O)N3C4=CC=C(C=C4)Cl)Cl

InChI

InChI=1S/C21H14Cl2N4O4/c22-12-4-7-15(8-5-12)26-20(19(23)21(26)29)17-11-14(6-9-18(17)28)25-24-13-2-1-3-16(10-13)27(30)31/h1-11,19-20,28H/t19-,20+/m0/s1

InChIKey

UGZWWRYBRWMYCV-VQTJNVASSA-N

Compound name

(3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]azetidin-2-one

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]+	457.04648	199.8
[M+Na]+	479.02842	205.5
[M-H]-	455.03192	210.2
[M+NH4]+	474.07302	200.9
[M+K]+	495.00236	199.1
[M+H-H2O]+	439.03646	187.2
[M+HCOO]-	501.03740	214.4
[M+CH3COO]-	515.05305	233.0
[M+Na-2H]-	477.01387	202.4
[M]+	456.03865	210.9
[M]-	456.03975	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.04648

199.8

[M+Na]+

479.02842

205.5

[M-H]-

455.03192

210.2

[M+NH4]+

474.07302

200.9

[M+K]+

495.00236

199.1

[M+H-H2O]+

439.03646

187.2

[M+HCOO]-

501.03740

214.4

[M+CH3COO]-

515.05305

233.0

[M+Na-2H]-

477.01387

202.4

[M]+

456.03865

210.9

[M]-

456.03975

210.9

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

Chembl227161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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