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

49
Patents

165.94107 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.94835 128.5
[M+Na]+ 188.93029 139.8
[M-H]- 164.93379 132.5
[M+NH4]+ 183.97489 152.9
[M+K]+ 204.90423 135.1
[M+H-H2O]+ 148.93833 125.7
[M+HCOO]- 210.93927 139.9
[M+CH3COO]- 224.95492 173.5
[M+Na-2H]- 186.91574 130.8
[M]+ 165.94052 132.6
[M]- 165.94162 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