CID 6480663

Benzoic acid, 2-[(2-nitro-1-phenylethyl)thio]-

Structural Information

Molecular Formula
C15H13NO4S
SMILES
C1=CC=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C15H13NO4S/c17-15(18)12-8-4-5-9-13(12)21-14(10-16(19)20)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)
InChIKey
DLIZSGSHPZITQN-UHFFFAOYSA-N
Compound name
2-(2-nitro-1-phenylethyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

303.05652 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06380 166.4
[M+Na]+ 326.04574 170.6
[M-H]- 302.04924 171.3
[M+NH4]+ 321.09034 179.4
[M+K]+ 342.01968 162.3
[M+H-H2O]+ 286.05378 163.1
[M+HCOO]- 348.05472 183.2
[M+CH3COO]- 362.07037 193.3
[M+Na-2H]- 324.03119 169.1
[M]+ 303.05597 165.6
[M]- 303.05707 165.6
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.