CID 21702

Benzene, [(2-chloroethyl)thio]-

Structural Information

Molecular Formula
C8H9ClS
SMILES
C1=CC=C(C=C1)SCCCl
InChI
InChI=1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
QDXIHHOPZFCEAP-UHFFFAOYSA-N
Compound name
2-chloroethylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

381
Patents

172.01135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.018626 130.7
[M+Na]+ 195.000568 139.6
[M-H]- 171.004074 134.7
[M+NH4]+ 190.045173 152.7
[M+K]+ 210.974508 135.3
[M+H-H2O]+ 155.008610 126.4
[M+HCOO]- 217.009551 145.8
[M+CH3COO]- 231.025201 176.3
[M+Na-2H]- 192.986016 135.7
[M]+ 172.01080142 134.3
[M]- 172.01189858 134.3
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