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

7
Patents

205.97238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.97966 135.4
[M+Na]+ 228.96160 146.1
[M-H]- 204.96510 139.3
[M+NH4]+ 224.00620 156.9
[M+K]+ 244.93554 140.5
[M+H-H2O]+ 188.96964 132.3
[M+HCOO]- 250.97058 145.3
[M+CH3COO]- 264.98623 183.2
[M+Na-2H]- 226.94705 138.3
[M]+ 205.97183 140.5
[M]- 205.97293 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