CID 22048693

1-chloro-2-[(3-chloropropyl)sulfanyl]benzene

Structural Information

Molecular Formula
C9H10Cl2S
SMILES
C1=CC=C(C(=C1)SCCCCl)Cl
InChI
InChI=1S/C9H10Cl2S/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2
InChIKey
CJKMDEQMVRWVRR-UHFFFAOYSA-N
Compound name
1-chloro-2-(3-chloropropylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

219.98802 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.99530 140.5
[M+Na]+ 242.97724 149.9
[M-H]- 218.98074 143.8
[M+NH4]+ 238.02184 161.1
[M+K]+ 258.95118 144.0
[M+H-H2O]+ 202.98528 136.8
[M+HCOO]- 264.98622 150.1
[M+CH3COO]- 279.00187 185.0
[M+Na-2H]- 240.96269 143.4
[M]+ 219.98747 145.5
[M]- 219.98857 145.5
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