CID 112756385

Methyl 5-formyl-1,2-dimethyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=C(C=C(N1C)C=O)C(=O)OC
InChI
InChI=1S/C9H11NO3/c1-6-8(9(12)13-3)4-7(5-11)10(6)2/h4-5H,1-3H3
InChIKey
YGNOHNHMCYGZMX-UHFFFAOYSA-N
Compound name
methyl 5-formyl-1,2-dimethylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.0739 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 135.2
[M+Na]+ 204.063118 145.6
[M-H]- 180.066624 138.6
[M+NH4]+ 199.107723 156.4
[M+K]+ 220.037058 144.7
[M+H-H2O]+ 164.071160 129.8
[M+HCOO]- 226.072101 159.3
[M+CH3COO]- 240.087751 182.0
[M+Na-2H]- 202.048566 138.1
[M]+ 181.07335142 139.8
[M]- 181.07444858 139.8
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

No patent data available for this compound.