CID 6480668

Akos015970441

Structural Information

Molecular Formula
C16H15NO4S
SMILES
CC(C(C1=CC=CC=C1)SC2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H15NO4S/c1-11(17(20)21)15(12-7-3-2-4-8-12)22-14-10-6-5-9-13(14)16(18)19/h2-11,15H,1H3,(H,18,19)
InChIKey
QGCUDOZTVUPMNC-UHFFFAOYSA-N
Compound name
2-(2-nitro-1-phenylpropyl)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 170.4
[M+Na]+ 340.06139 173.7
[M-H]- 316.06489 175.1
[M+NH4]+ 335.10599 182.7
[M+K]+ 356.03533 165.9
[M+H-H2O]+ 300.06943 167.1
[M+HCOO]- 362.07037 185.8
[M+CH3COO]- 376.08602 197.1
[M+Na-2H]- 338.04684 171.6
[M]+ 317.07162 169.4
[M]- 317.07272 169.4
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.