CID 10818

P-toluenesulfinic acid

Structural Information

Molecular Formula
C7H8O2S
SMILES
CC1=CC=C(C=C1)S(=O)O
InChI
InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)
InChIKey
FXJVNINSOKCNJP-UHFFFAOYSA-N
Compound name
4-methylbenzenesulfinic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

35
References

12468
Patents

156.0245 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.031776 127.5
[M+Na]+ 179.013718 136.3
[M-H]- 155.017224 130.6
[M+NH4]+ 174.058323 148.6
[M+K]+ 194.987658 133.8
[M+H-H2O]+ 139.021760 122.6
[M+HCOO]- 201.022701 145.5
[M+CH3COO]- 215.038351 171.7
[M+Na-2H]- 176.999166 131.1
[M]+ 156.02395142 128.9
[M]- 156.02504858 128.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe