CID 255849

Methyl 3-formylthiophene-2-carboxylate

Structural Information

Molecular Formula
C7H6O3S
SMILES
COC(=O)C1=C(C=CS1)C=O
InChI
InChI=1S/C7H6O3S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-4H,1H3
InChIKey
PPNVUVBYMGWBSG-UHFFFAOYSA-N
Compound name
methyl 3-formylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

170.00377 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.011046 132.9
[M+Na]+ 192.992988 142.5
[M-H]- 168.996494 137.5
[M+NH4]+ 188.037593 155.9
[M+K]+ 208.966928 141.2
[M+H-H2O]+ 153.001030 128.1
[M+HCOO]- 215.001971 153.6
[M+CH3COO]- 229.017621 174.8
[M+Na-2H]- 190.978436 134.6
[M]+ 170.00322142 137.7
[M]- 170.00431858 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

No literature data available for this compound.

Patent stripe

patents stripe