CID 255661

Ethyl 5-formyl-2-methyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H11NO3
SMILES
CCOC(=O)C1=C(NC(=C1)C=O)C
InChI
InChI=1S/C9H11NO3/c1-3-13-9(12)8-4-7(5-11)10-6(8)2/h4-5,10H,3H2,1-2H3
InChIKey
WLSSHYJYPPPURQ-UHFFFAOYSA-N
Compound name
ethyl 5-formyl-2-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
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 137.3
[M+Na]+ 204.06312 146.3
[M-H]- 180.06662 138.8
[M+NH4]+ 199.10772 157.4
[M+K]+ 220.03706 144.4
[M+H-H2O]+ 164.07116 131.6
[M+HCOO]- 226.07210 159.9
[M+CH3COO]- 240.08775 178.2
[M+Na-2H]- 202.04857 140.1
[M]+ 181.07335 139.5
[M]- 181.07445 139.5
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

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