CID 580759

2-chlorobenzyl mercaptan

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

448
Patents

157.9957 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00298 125.6
[M+Na]+ 180.98492 135.8
[M-H]- 156.98842 130.1
[M+NH4]+ 176.02952 148.4
[M+K]+ 196.95886 131.7
[M+H-H2O]+ 140.99296 121.7
[M+HCOO]- 202.99390 141.0
[M+CH3COO]- 217.00955 174.3
[M+Na-2H]- 178.97037 130.4
[M]+ 157.99515 129.2
[M]- 157.99625 129.2
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