CID 366605

Nsc635231

Structural Information

Molecular Formula
C14H10ClNO4S
SMILES
C1=CC(=CC=C1SCC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H10ClNO4S/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,8H2,(H,17,18)
InChIKey
WSHRNSLPLNIDPV-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0019 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.00918 167.4
[M+Na]+ 345.99112 174.3
[M-H]- 321.99462 173.0
[M+NH4]+ 341.03572 181.1
[M+K]+ 361.96506 164.6
[M+H-H2O]+ 305.99916 165.7
[M+HCOO]- 368.00010 181.0
[M+CH3COO]- 382.01575 195.6
[M+Na-2H]- 343.97657 169.9
[M]+ 323.00135 169.9
[M]- 323.00245 169.9
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.