CID 6076187

N-(4-nitro-phenylsulfanyl)-benzimidic acid methyl ester

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
CO/C(=N\SC1=CC=C(C=C1)[N+](=O)[O-])/C2=CC=CC=C2
InChI
InChI=1S/C14H12N2O3S/c1-19-14(11-5-3-2-4-6-11)15-20-13-9-7-12(8-10-13)16(17)18/h2-10H,1H3/b15-14-
InChIKey
FMYWSIKFECHZDS-PFONDFGASA-N
Compound name
methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.064126 163.0
[M+Na]+ 311.046068 168.3
[M-H]- 287.049574 170.8
[M+NH4]+ 306.090673 178.0
[M+K]+ 327.020008 160.8
[M+H-H2O]+ 271.054110 159.0
[M+HCOO]- 333.055051 184.9
[M+CH3COO]- 347.070701 196.3
[M+Na-2H]- 309.031516 168.3
[M]+ 288.05630142 163.8
[M]- 288.05739858 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.