CID 583079

2-chloro-5-(chloromethyl)thiophene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

995
Patents

165.94107 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe