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

24
Patents

229.0739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 151.3
[M+Na]+ 252.06312 163.3
[M+NH4]+ 247.10772 158.2
[M+K]+ 268.03706 159.0
[M-H]- 228.06662 152.9
[M+Na-2H]- 250.04857 158.0
[M]+ 229.07335 153.2
[M]- 229.07445 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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