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

39
Patents

157.9957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.002976 124.8
[M+Na]+ 180.984918 135.9
[M-H]- 156.988424 129.7
[M+NH4]+ 176.029523 148.0
[M+K]+ 196.958858 131.9
[M+H-H2O]+ 140.992960 121.2
[M+HCOO]- 202.993901 140.2
[M+CH3COO]- 217.009551 175.4
[M+Na-2H]- 178.970366 129.0
[M]+ 157.99515142 128.8
[M]- 157.99624858 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