CID 366603

3-nitro-4-((phenylthio)methyl)benzoic acid

Structural Information

Molecular Formula
C14H11NO4S
SMILES
C1=CC=C(C=C1)SCC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO4S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-20-12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
InChIKey
JLGNLQXTDHPWPO-UHFFFAOYSA-N
Compound name
3-nitro-4-(phenylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0409 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04818 161.9
[M+Na]+ 312.03012 167.7
[M-H]- 288.03362 167.3
[M+NH4]+ 307.07472 175.8
[M+K]+ 328.00406 159.1
[M+H-H2O]+ 272.03816 158.8
[M+HCOO]- 334.03910 180.0
[M+CH3COO]- 348.05475 190.7
[M+Na-2H]- 310.01557 165.5
[M]+ 289.04035 161.7
[M]- 289.04145 161.7
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.