CID 706203

4-[(4-methylphenyl)sulfanyl]-3-nitrobenzoic acid

Structural Information

Molecular Formula
C14H11NO4S
SMILES
CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)
InChIKey
XXUBZSQLPIRCFW-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)sulfanyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

289.0409 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04818 161.4
[M+Na]+ 312.03012 168.0
[M-H]- 288.03362 167.2
[M+NH4]+ 307.07472 175.6
[M+K]+ 328.00406 159.6
[M+H-H2O]+ 272.03816 158.6
[M+HCOO]- 334.03910 179.5
[M+CH3COO]- 348.05475 191.9
[M+Na-2H]- 310.01557 164.4
[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

literature stripe

Patent stripe

patents stripe