CID 818925

67808-66-6

Structural Information

Molecular Formula
C7H6O3S
SMILES
COC(=O)C1=CSC(=C1)C=O
InChI
InChI=1S/C7H6O3S/c1-10-7(9)5-2-6(3-8)11-4-5/h2-4H,1H3
InChIKey
GNXNZRYWBFMVHK-UHFFFAOYSA-N
Compound name
methyl 5-formylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

170.00377 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.01105 132.9
[M+Na]+ 192.99299 142.5
[M-H]- 168.99649 137.5
[M+NH4]+ 188.03759 155.9
[M+K]+ 208.96693 141.2
[M+H-H2O]+ 153.00103 128.1
[M+HCOO]- 215.00197 153.6
[M+CH3COO]- 229.01762 174.8
[M+Na-2H]- 190.97844 134.6
[M]+ 170.00322 137.7
[M]- 170.00432 137.7
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