CID 82654415

Schembl20141338

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

181.0739 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 135.2
[M+Na]+ 204.06312 145.6
[M-H]- 180.06662 138.6
[M+NH4]+ 199.10772 156.4
[M+K]+ 220.03706 144.7
[M+H-H2O]+ 164.07116 129.8
[M+HCOO]- 226.07210 159.3
[M+CH3COO]- 240.08775 182.0
[M+Na-2H]- 202.04857 138.1
[M]+ 181.07335 139.8
[M]- 181.07445 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.