CID 12374601

4-chloro-3-methoxybenzenethiol

Structural Information

Molecular Formula
C7H7ClOS
SMILES
COC1=C(C=CC(=C1)S)Cl
InChI
InChI=1S/C7H7ClOS/c1-9-7-4-5(10)2-3-6(7)8/h2-4,10H,1H3
InChIKey
AXGCKAXNQUIPER-UHFFFAOYSA-N
Compound name
4-chloro-3-methoxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

173.99062 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.99790 128.5
[M+Na]+ 196.97984 139.4
[M-H]- 172.98334 133.3
[M+NH4]+ 192.02444 150.9
[M+K]+ 212.95378 135.8
[M+H-H2O]+ 156.98788 124.6
[M+HCOO]- 218.98882 144.1
[M+CH3COO]- 233.00447 177.3
[M+Na-2H]- 194.96529 132.7
[M]+ 173.99007 133.9
[M]- 173.99117 133.9
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