CID 71349636

Benzyl 5-formyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=C(N2)C=O
InChI
InChI=1S/C13H11NO3/c15-8-11-6-7-12(14-11)13(16)17-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKey
WLHDCJQRTCXNRP-UHFFFAOYSA-N
Compound name
benzyl 5-formyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

229.0739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.081176 149.6
[M+Na]+ 252.063118 157.2
[M-H]- 228.066624 153.8
[M+NH4]+ 247.107723 167.0
[M+K]+ 268.037058 153.6
[M+H-H2O]+ 212.071160 142.1
[M+HCOO]- 274.072101 172.3
[M+CH3COO]- 288.087751 184.7
[M+Na-2H]- 250.048566 153.3
[M]+ 229.07335142 150.3
[M]- 229.07444858 150.3
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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