CID 12414582

1-(chloromethyl)-2-(methylsulfanyl)benzene

Structural Information

Molecular Formula
C8H9ClS
SMILES
CSC1=CC=CC=C1CCl
InChI
InChI=1S/C8H9ClS/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6H2,1H3
InChIKey
JAKXLOFPUFLDDK-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

172.01135 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01863 130.2
[M+Na]+ 195.00057 139.9
[M-H]- 171.00407 134.4
[M+NH4]+ 190.04517 152.4
[M+K]+ 210.97451 135.6
[M+H-H2O]+ 155.00861 126.0
[M+HCOO]- 217.00955 145.2
[M+CH3COO]- 231.02520 177.3
[M+Na-2H]- 192.98602 134.4
[M]+ 172.01080 134.1
[M]- 172.01190 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

No literature data available for this compound.

Patent stripe

patents stripe