CID 80024

S-methyl benzenecarbothioate

Structural Information

Molecular Formula
C8H8OS
SMILES
CSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey
RQVWTMCUTHKGCM-UHFFFAOYSA-N
Compound name
S-methyl benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

504
Patents

152.02959 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.03687 129.6
[M+Na]+ 175.01881 142.5
[M+NH4]+ 170.06341 139.4
[M+K]+ 190.99275 133.8
[M-H]- 151.02231 132.4
[M+Na-2H]- 173.00426 136.8
[M]+ 152.02904 132.7
[M]- 152.03014 132.7
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