CID 366607

Nsc635233

Structural Information

Molecular Formula
C14H12N2O4S
SMILES
C1=CC(=CC=C1N)SCC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4S/c15-11-3-5-12(6-4-11)21-8-10-2-1-9(14(17)18)7-13(10)16(19)20/h1-7H,8,15H2,(H,17,18)
InChIKey
QXVAQDISTCYULP-UHFFFAOYSA-N
Compound name
4-[(4-aminophenyl)sulfanylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05908 164.5
[M+Na]+ 327.04102 170.0
[M-H]- 303.04452 169.4
[M+NH4]+ 322.08562 177.3
[M+K]+ 343.01496 161.0
[M+H-H2O]+ 287.04906 161.1
[M+HCOO]- 349.05000 182.8
[M+CH3COO]- 363.06565 196.1
[M+Na-2H]- 325.02647 167.2
[M]+ 304.05125 162.9
[M]- 304.05235 162.9
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.