CID 2759784

Methyl benzenesulfinate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

463
Patents

156.0245 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03178 127.8
[M+Na]+ 179.01372 136.2
[M-H]- 155.01722 132.0
[M+NH4]+ 174.05832 149.3
[M+K]+ 194.98766 134.7
[M+H-H2O]+ 139.02176 122.4
[M+HCOO]- 201.02270 147.4
[M+CH3COO]- 215.03835 173.2
[M+Na-2H]- 176.99917 132.5
[M]+ 156.02395 130.7
[M]- 156.02505 130.7
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