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

103
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 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

literature stripe

Patent stripe

patents stripe