CID 12646618

77133-26-7

Structural Information

Molecular Formula
C7H5ClO3S
SMILES
COC(=O)C1=CC(=C(S1)Cl)C=O
InChI
InChI=1S/C7H5ClO3S/c1-11-7(10)5-2-4(3-9)6(8)12-5/h2-3H,1H3
InChIKey
LMIFEQDKMZKZJT-UHFFFAOYSA-N
Compound name
methyl 5-chloro-4-formylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.9648 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.97208 138.1
[M+Na]+ 226.95402 149.2
[M-H]- 202.95752 143.1
[M+NH4]+ 221.99862 160.8
[M+K]+ 242.92796 146.0
[M+H-H2O]+ 186.96206 134.5
[M+HCOO]- 248.96300 154.2
[M+CH3COO]- 262.97865 179.8
[M+Na-2H]- 224.93947 138.9
[M]+ 203.96425 145.0
[M]- 203.96535 145.0
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.