CID 12270185

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

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=C(NC(=C1C(=O)OC)C)C=O
InChI
InChI=1S/C9H11NO3/c1-5-7(4-11)10-6(2)8(5)9(12)13-3/h4,10H,1-3H3
InChIKey
ULZHXHJRMZVHSB-UHFFFAOYSA-N
Compound name
methyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

181.0739 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 136.4
[M+Na]+ 204.06312 146.3
[M-H]- 180.06662 138.3
[M+NH4]+ 199.10772 156.8
[M+K]+ 220.03706 144.5
[M+H-H2O]+ 164.07116 131.1
[M+HCOO]- 226.07210 158.9
[M+CH3COO]- 240.08775 179.4
[M+Na-2H]- 202.04857 138.6
[M]+ 181.07335 139.0
[M]- 181.07445 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