CID 84103256

Benzyl 4-formyl-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC(=CN2)C=O
InChI
InChI=1S/C13H11NO3/c15-8-11-6-12(14-7-11)13(16)17-9-10-4-2-1-3-5-10/h1-8,14H,9H2
InChIKey
NDEPHKDCOCSLFM-UHFFFAOYSA-N
Compound name
benzyl 4-formyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

229.0739 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 149.6
[M+Na]+ 252.06312 157.2
[M-H]- 228.06662 153.8
[M+NH4]+ 247.10772 167.0
[M+K]+ 268.03706 153.6
[M+H-H2O]+ 212.07116 142.1
[M+HCOO]- 274.07210 172.3
[M+CH3COO]- 288.08775 184.7
[M+Na-2H]- 250.04857 153.3
[M]+ 229.07335 150.3
[M]- 229.07445 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

No literature data available for this compound.

Patent stripe

patents stripe