CID 366593

3-nitro-4-[(phenylsulfinyl)methyl]benzoic acid

Structural Information

Molecular Formula
C14H11NO5S
SMILES
C1=CC=C(C=C1)S(=O)CC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5S/c16-14(17)10-6-7-11(13(8-10)15(18)19)9-21(20)12-4-2-1-3-5-12/h1-8H,9H2,(H,16,17)
InChIKey
OLUMHCPDVGQCAR-UHFFFAOYSA-N
Compound name
4-(benzenesulfinylmethyl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0358 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04308 164.4
[M+Na]+ 328.02502 169.8
[M-H]- 304.02852 169.8
[M+NH4]+ 323.06962 177.4
[M+K]+ 343.99896 161.8
[M+H-H2O]+ 288.03306 161.3
[M+HCOO]- 350.03400 181.8
[M+CH3COO]- 364.04965 192.7
[M+Na-2H]- 326.01047 167.2
[M]+ 305.03525 164.3
[M]- 305.03635 164.3
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.