CID 673658

Methyl 5-(chloromethyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C7H7ClO2S
SMILES
COC(=O)C1=CC=C(S1)CCl
InChI
InChI=1S/C7H7ClO2S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3
InChIKey
CWBAQHYKHFVBGR-UHFFFAOYSA-N
Compound name
methyl 5-(chloromethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

189.98553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.99281 136.8
[M+Na]+ 212.97475 147.0
[M-H]- 188.97825 141.4
[M+NH4]+ 208.01935 160.0
[M+K]+ 228.94869 143.9
[M+H-H2O]+ 172.98279 133.0
[M+HCOO]- 234.98373 152.6
[M+CH3COO]- 248.99938 177.5
[M+Na-2H]- 210.96020 138.0
[M]+ 189.98498 142.7
[M]- 189.98608 142.7
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