PubChemLite - Chembl387523 (C21H14ClFN4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC(=C(C=C2)O)[C@@H]3[C@@H](C(=O)N3C4=CC=C(C=C4)F)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H14ClFN4O4/c22-19-20(26(21(19)29)15-6-1-12(23)2-7-15)17-11-14(5-10-18(17)28)25-24-13-3-8-16(9-4-13)27(30)31/h1-11,19-20,28H/t19-,20+/m0/s1

InChIKey

AIJIDDDBVXGUFC-VQTJNVASSA-N

Compound name

(3S,4R)-3-chloro-1-(4-fluorophenyl)-4-[2-hydroxy-5-[(4-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]+	441.07604	198.2
[M+Na]+	463.05798	203.8
[M-H]-	439.06148	208.6
[M+NH4]+	458.10258	199.3
[M+K]+	479.03192	197.6
[M+H-H2O]+	423.06602	183.9
[M+HCOO]-	485.06696	216.8
[M+CH3COO]-	499.08261	231.9
[M+Na-2H]-	461.04343	201.0
[M]+	440.06821	207.0
[M]-	440.06931	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.07604

198.2

[M+Na]+

463.05798

203.8

[M-H]-

439.06148

208.6

[M+NH4]+

458.10258

199.3

[M+K]+

479.03192

197.6

[M+H-H2O]+

423.06602

183.9

[M+HCOO]-

485.06696

216.8

[M+CH3COO]-

499.08261

231.9

[M+Na-2H]-

461.04343

201.0

[M]+

440.06821

207.0

[M]-

440.06931

207.0

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

Chembl387523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe