CID 66937143

2-chloro-3-methylbenzenethiol

Structural Information

Molecular Formula
C7H7ClS
SMILES
CC1=C(C(=CC=C1)S)Cl
InChI
InChI=1S/C7H7ClS/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
InChIKey
STTATAFZCQSICP-UHFFFAOYSA-N
Compound name
2-chloro-3-methylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

157.9957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00298 124.8
[M+Na]+ 180.98492 135.9
[M-H]- 156.98842 129.7
[M+NH4]+ 176.02952 148.0
[M+K]+ 196.95886 131.9
[M+H-H2O]+ 140.99296 121.2
[M+HCOO]- 202.99390 140.2
[M+CH3COO]- 217.00955 175.4
[M+Na-2H]- 178.97037 129.0
[M]+ 157.99515 128.8
[M]- 157.99625 128.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe