CID 366595

Nsc635221

Structural Information

Molecular Formula
C15H13NO6S
SMILES
COC1=CC=C(C=C1)S(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO6S/c1-22-12-4-6-13(7-5-12)23(21)9-11-3-2-10(15(17)18)8-14(11)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKey
XNNUHFSFYGDWNF-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)sulfinylmethyl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.04636 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.05364 171.7
[M+Na]+ 358.03558 177.1
[M-H]- 334.03908 177.2
[M+NH4]+ 353.08018 183.5
[M+K]+ 374.00952 169.6
[M+H-H2O]+ 318.04362 168.2
[M+HCOO]- 380.04456 188.9
[M+CH3COO]- 394.06021 199.1
[M+Na-2H]- 356.02103 173.7
[M]+ 335.04581 173.6
[M]- 335.04691 173.6
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.