CID 259700

18858-06-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

157.9957 Da
Monoisotopic Mass

3.8
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

literature stripe

Patent stripe

patents stripe