CID 80025

5925-82-6

Structural Information

Molecular Formula
C8H9ClS
SMILES
CSCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C8H9ClS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKey
IXJYIAHRRUZCOB-UHFFFAOYSA-N
Compound name
1-chloro-4-(methylsulfanylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

172.01135 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01863 132.3
[M+Na]+ 195.00057 147.1
[M+NH4]+ 190.04517 143.3
[M+K]+ 210.97451 136.6
[M-H]- 171.00407 136.1
[M+Na-2H]- 192.98602 140.3
[M]+ 172.01080 136.5
[M]- 172.01190 136.5
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