CID 2798463

Methyl 2,5-dimethyl-4-formyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=C(C(=C(N1)C)C(=O)OC)C=O
InChI
InChI=1S/C9H11NO3/c1-5-7(4-11)8(6(2)10-5)9(12)13-3/h4,10H,1-3H3
InChIKey
OHVCRNQTGBXAPW-UHFFFAOYSA-N
Compound name
methyl 4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

181.0739 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 136.4
[M+Na]+ 204.063118 146.3
[M-H]- 180.066624 138.3
[M+NH4]+ 199.107723 156.8
[M+K]+ 220.037058 144.5
[M+H-H2O]+ 164.071160 131.1
[M+HCOO]- 226.072101 158.9
[M+CH3COO]- 240.087751 179.4
[M+Na-2H]- 202.048566 138.6
[M]+ 181.07335142 139.0
[M]- 181.07444858 139.0
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

patents stripe