CID 13763433

3-chloro-2-(chloromethyl)thiophene

Structural Information

Molecular Formula
C5H4Cl2S
SMILES
C1=CSC(=C1Cl)CCl
InChI
InChI=1S/C5H4Cl2S/c6-3-5-4(7)1-2-8-5/h1-2H,3H2
InChIKey
NAXGIDPSWRLDDY-UHFFFAOYSA-N
Compound name
3-chloro-2-(chloromethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

165.94107 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.948346 128.5
[M+Na]+ 188.930288 139.8
[M-H]- 164.933794 132.5
[M+NH4]+ 183.974893 152.9
[M+K]+ 204.904228 135.1
[M+H-H2O]+ 148.938330 125.7
[M+HCOO]- 210.939271 139.9
[M+CH3COO]- 224.954921 173.5
[M+Na-2H]- 186.915736 130.8
[M]+ 165.94052142 132.6
[M]- 165.94161858 132.6
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