CID 80409

4-chlorobenzyl mercaptan

Structural Information

Molecular Formula
C7H7ClS
SMILES
C1=CC(=CC=C1CS)Cl
InChI
InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey
GKQXPTHQTXCXEV-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1409
Patents

157.9957 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00298 127.8
[M+Na]+ 180.98492 142.8
[M+NH4]+ 176.02952 139.0
[M+K]+ 196.95886 132.6
[M-H]- 156.98842 131.7
[M+Na-2H]- 178.97037 136.1
[M]+ 157.99515 132.1
[M]- 157.99625 132.1
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