CID 43646694

(5-chloro-2-methoxyphenyl)methanethiol

Structural Information

Molecular Formula
C8H9ClOS
SMILES
COC1=C(C=C(C=C1)Cl)CS
InChI
InChI=1S/C8H9ClOS/c1-10-8-3-2-7(9)4-6(8)5-11/h2-4,11H,5H2,1H3
InChIKey
KPNKSENUKPATQH-UHFFFAOYSA-N
Compound name
(5-chloro-2-methoxyphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.00627 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01355 133.1
[M+Na]+ 210.99549 143.6
[M-H]- 186.99899 137.7
[M+NH4]+ 206.04009 155.0
[M+K]+ 226.96943 139.8
[M+H-H2O]+ 171.00353 129.0
[M+HCOO]- 233.00447 148.4
[M+CH3COO]- 247.02012 180.3
[M+Na-2H]- 208.98094 136.7
[M]+ 188.00572 138.8
[M]- 188.00682 138.8
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