CID 14801176

3-chloro-2-methylphenyl methyl sulfide

Structural Information

Molecular Formula
C8H9ClS
SMILES
CC1=C(C=CC=C1Cl)SC
InChI
InChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKey
QNMYJMZVOFQIRD-UHFFFAOYSA-N
Compound name
1-chloro-2-methyl-3-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

172.01135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01863 132.3
[M+Na]+ 195.00057 147.5
[M+NH4]+ 190.04517 143.3
[M+K]+ 210.97451 137.2
[M-H]- 171.00407 136.2
[M+Na-2H]- 192.98602 140.1
[M]+ 172.01080 136.6
[M]- 172.01190 136.6
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

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