CID 1502059

Chloromethyl p-tolyl sulfide

Structural Information

Molecular Formula
C8H9ClS
SMILES
CC1=CC=C(C=C1)SCCl
InChI
InChI=1S/C8H9ClS/c1-7-2-4-8(5-3-7)10-6-9/h2-5H,6H2,1H3
InChIKey
VFQYMJYUSRAJCZ-UHFFFAOYSA-N
Compound name
1-(chloromethylsulfanyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

172.01135 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.018626 130.2
[M+Na]+ 195.000568 139.9
[M-H]- 171.004074 134.4
[M+NH4]+ 190.045173 152.4
[M+K]+ 210.974508 135.6
[M+H-H2O]+ 155.008610 126.0
[M+HCOO]- 217.009551 145.2
[M+CH3COO]- 231.025201 177.3
[M+Na-2H]- 192.986016 134.4
[M]+ 172.01080142 134.1
[M]- 172.01189858 134.1
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