CID 83493

13464-19-2

Structural Information

Molecular Formula
C7H5ClOS
SMILES
C1=CC=C(C=C1)SC(=O)Cl
InChI
InChI=1S/C7H5ClOS/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
InChIKey
HBEFYGYBMKPNSZ-UHFFFAOYSA-N
Compound name
S-phenyl chloromethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

942
Patents

171.97496 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.98224 129.2
[M+Na]+ 194.96418 138.5
[M-H]- 170.96768 133.5
[M+NH4]+ 190.00878 151.0
[M+K]+ 210.93812 134.7
[M+H-H2O]+ 154.97222 125.0
[M+HCOO]- 216.97316 144.1
[M+CH3COO]- 230.98881 174.4
[M+Na-2H]- 192.94963 133.6
[M]+ 171.97441 132.5
[M]- 171.97551 132.5
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