CID 53212947

3-(chloromethyl)-4-methylthiophene

Structural Information

Molecular Formula
C6H7ClS
SMILES
CC1=CSC=C1CCl
InChI
InChI=1S/C6H7ClS/c1-5-3-8-4-6(5)2-7/h3-4H,2H2,1H3
InChIKey
LDVCMXQTMGRJPV-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

145.9957 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.00298 125.9
[M+Na]+ 168.98492 136.7
[M-H]- 144.98842 130.5
[M+NH4]+ 164.02952 151.0
[M+K]+ 184.95886 133.2
[M+H-H2O]+ 128.99296 122.3
[M+HCOO]- 190.99390 142.2
[M+CH3COO]- 205.00955 171.5
[M+Na-2H]- 166.97037 128.6
[M]+ 145.99515 129.8
[M]- 145.99625 129.8
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

No patent data available for this compound.