CID 3311411

Phenylmethanesulfinic acid

Structural Information

Molecular Formula
C7H8O2S
SMILES
C1=CC=C(C=C1)CS(=O)O
InChI
InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)
InChIKey
NVSONFIVLCXXDH-UHFFFAOYSA-N
Compound name
phenylmethanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

861
Patents

156.0245 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 128.3
[M+Na]+ 179.01372 136.2
[M-H]- 155.01722 131.0
[M+NH4]+ 174.05832 149.0
[M+K]+ 194.98766 133.7
[M+H-H2O]+ 139.02176 123.1
[M+HCOO]- 201.02270 146.3
[M+CH3COO]- 215.03835 170.6
[M+Na-2H]- 176.99917 132.5
[M]+ 156.02395 129.3
[M]- 156.02505 129.3
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