PubChemLite - Nsc647113 (C22H21N6O5)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CC(=O)N/N=C/1\C=C(OC2=C1C=CC(=C2)O)C(=O)NC3=C(C=C(C=C3)N=O)C#N

InChI

InChI=1S/C22H20N6O5/c1-28(2,3)12-21(30)26-25-18-10-20(33-19-9-15(29)5-6-16(18)19)22(31)24-17-7-4-14(27-32)8-13(17)11-23/h4-10H,12H2,1-3H3,(H2-,24,25,26,27,29,30,31,32)/p+1

InChIKey

CUVJMSPMNWOASB-UHFFFAOYSA-O

Compound name

[2-[(2E)-2-[2-[(2-cyano-4-nitrosophenyl)carbamoyl]-7-hydroxychromen-4-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

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]+	450.16463	217.2
[M+Na]+	472.14657	223.7
[M-H]-	448.15007	225.2
[M+NH4]+	467.19117	223.5
[M+K]+	488.12051	216.6
[M+H-H2O]+	432.15461	202.5
[M+HCOO]-	494.15555	237.5
[M+CH3COO]-	508.17120	247.5
[M+Na-2H]-	470.13202	223.3
[M]+	449.15680	214.1
[M]-	449.15790	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.16463

217.2

[M+Na]+

472.14657

223.7

[M-H]-

448.15007

225.2

[M+NH4]+

467.19117

223.5

[M+K]+

488.12051

216.6

[M+H-H2O]+

432.15461

202.5

[M+HCOO]-

494.15555

237.5

[M+CH3COO]-

508.17120

247.5

[M+Na-2H]-

470.13202

223.3

[M]+

449.15680

214.1

[M]-

449.15790

214.1

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

Nsc647113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe