CID 4342685

Benzoic acid, 2-[[1-(4-methylphenyl)-2-nitroethyl]thio]-

Structural Information

Molecular Formula
C16H15NO4S
SMILES
CC1=CC=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H15NO4S/c1-11-6-8-12(9-7-11)15(10-17(20)21)22-14-5-3-2-4-13(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)
InChIKey
WQXRLDCXTRVGTH-UHFFFAOYSA-N
Compound name
2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.07217 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07945 170.6
[M+Na]+ 340.06139 175.1
[M-H]- 316.06489 175.6
[M+NH4]+ 335.10599 183.2
[M+K]+ 356.03533 166.7
[M+H-H2O]+ 300.06943 167.3
[M+HCOO]- 362.07037 187.0
[M+CH3COO]- 376.08602 197.4
[M+Na-2H]- 338.04684 172.2
[M]+ 317.07162 170.5
[M]- 317.07272 170.5
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.