CID 2103938

747411-00-3

Structural Information

Molecular Formula
C15H11NO5S
SMILES
CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO5S/c1-22-13-7-6-9(8-12(13)16(20)21)14(17)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,18,19)
InChIKey
CHERYECRDOGVEN-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanyl-3-nitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0358 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04308 168.0
[M+Na]+ 340.02502 173.8
[M-H]- 316.02852 173.6
[M+NH4]+ 335.06962 180.7
[M+K]+ 355.99896 165.7
[M+H-H2O]+ 300.03306 164.9
[M+HCOO]- 362.03400 185.1
[M+CH3COO]- 376.04965 196.8
[M+Na-2H]- 338.01047 169.8
[M]+ 317.03525 168.7
[M]- 317.03635 168.7
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.