CID 366604

Nsc635230

Structural Information

Molecular Formula
C15H13NO5S
SMILES
COC1=CC=C(C=C1)SCC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO5S/c1-21-12-4-6-13(7-5-12)22-9-11-3-2-10(15(17)18)8-14(11)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKey
FUMAXMUVRHUZST-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.05145 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.05873 169.5
[M+Na]+ 342.04067 175.3
[M-H]- 318.04417 175.0
[M+NH4]+ 337.08527 182.3
[M+K]+ 358.01461 167.2
[M+H-H2O]+ 302.04871 166.1
[M+HCOO]- 364.04965 187.4
[M+CH3COO]- 378.06530 197.0
[M+Na-2H]- 340.02612 172.2
[M]+ 319.05090 171.4
[M]- 319.05200 171.4
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.