CID 366594

Nsc635220

Structural Information

Molecular Formula
C15H13NO5S
SMILES
CC1=CC=C(C=C1)S(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO5S/c1-10-2-6-13(7-3-10)22(21)9-12-5-4-11(15(17)18)8-14(12)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKey
PVPMGMBTAJIQKI-UHFFFAOYSA-N
Compound name
4-[(4-methylphenyl)sulfinylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.05145 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05873 168.4
[M+Na]+ 342.04067 174.2
[M-H]- 318.04417 174.0
[M+NH4]+ 337.08527 181.1
[M+K]+ 358.01461 166.1
[M+H-H2O]+ 302.04871 165.3
[M+HCOO]- 364.04965 185.5
[M+CH3COO]- 378.06530 196.9
[M+Na-2H]- 340.02612 170.1
[M]+ 319.05090 169.1
[M]- 319.05200 169.1
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.