CID 82652596

Schembl20159041

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=C(C=C(N1)C(=O)OC)C=O
InChI
InChI=1S/C8H9NO3/c1-5-6(4-10)3-7(9-5)8(11)12-2/h3-4,9H,1-2H3
InChIKey
MVFARHZSPUKMJO-UHFFFAOYSA-N
Compound name
methyl 4-formyl-5-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

167.05824 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.6
[M+Na]+ 190.04746 142.0
[M-H]- 166.05096 134.3
[M+NH4]+ 185.09206 153.3
[M+K]+ 206.02140 140.4
[M+H-H2O]+ 150.05550 127.1
[M+HCOO]- 212.05644 155.5
[M+CH3COO]- 226.07209 175.1
[M+Na-2H]- 188.03291 136.0
[M]+ 167.05769 134.4
[M]- 167.05879 134.4
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