CID 75356578

4-methylthiophene-3-carbonyl chloride

Structural Information

Molecular Formula
C6H5ClOS
SMILES
CC1=CSC=C1C(=O)Cl
InChI
InChI=1S/C6H5ClOS/c1-4-2-9-3-5(4)6(7)8/h2-3H,1H3
InChIKey
SOEMAEIKZZXWBN-UHFFFAOYSA-N
Compound name
4-methylthiophene-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

159.97496 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.982236 128.8
[M+Na]+ 182.964178 139.4
[M-H]- 158.967684 133.5
[M+NH4]+ 178.008783 153.1
[M+K]+ 198.938118 136.1
[M+H-H2O]+ 142.972220 125.2
[M+HCOO]- 204.973161 144.5
[M+CH3COO]- 218.988811 173.3
[M+Na-2H]- 180.949626 130.4
[M]+ 159.97441142 132.9
[M]- 159.97550858 132.9
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