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]+ 305.059076 164.5
[M+Na]+ 327.041018 170.0
[M-H]- 303.044524 169.4
[M+NH4]+ 322.085623 177.3
[M+K]+ 343.014958 161.0
[M+H-H2O]+ 287.049060 161.1
[M+HCOO]- 349.050001 182.8
[M+CH3COO]- 363.065651 196.1
[M+Na-2H]- 325.026466 167.2
[M]+ 304.05125142 162.9
[M]- 304.05234858 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.