CID 25023131

(2-chloro-4-(chloromethyl)phenyl)(methyl)sulfane

Structural Information

Molecular Formula
C8H8Cl2S
SMILES
CSC1=C(C=C(C=C1)CCl)Cl
InChI
InChI=1S/C8H8Cl2S/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,5H2,1H3
InChIKey
CDAAPXAACBSAHC-UHFFFAOYSA-N
Compound name
2-chloro-4-(chloromethyl)-1-methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

205.97238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.979656 135.4
[M+Na]+ 228.961598 146.1
[M-H]- 204.965104 139.3
[M+NH4]+ 224.006203 156.9
[M+K]+ 244.935538 140.5
[M+H-H2O]+ 188.969640 132.3
[M+HCOO]- 250.970581 145.3
[M+CH3COO]- 264.986231 183.2
[M+Na-2H]- 226.947046 138.3
[M]+ 205.97183142 140.5
[M]- 205.97292858 140.5
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