CID 12487462

3-(chloromethyl)thiophene

Structural Information

Molecular Formula
C5H5ClS
SMILES
C1=CSC=C1CCl
InChI
InChI=1S/C5H5ClS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2
InChIKey
KKWWFYAKOFXBEY-UHFFFAOYSA-N
Compound name
3-(chloromethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

559
Patents

131.98004 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.98732 122.0
[M+Na]+ 154.96926 132.4
[M-H]- 130.97276 126.5
[M+NH4]+ 150.01386 147.4
[M+K]+ 170.94320 129.1
[M+H-H2O]+ 114.97730 118.4
[M+HCOO]- 176.97824 138.7
[M+CH3COO]- 190.99389 167.5
[M+Na-2H]- 152.95471 125.8
[M]+ 131.97949 125.2
[M]- 131.98059 125.2
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