CID 84076055

Methyl 1-benzyl-3-hydroxy-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C13H13NO3
SMILES
COC(=O)C1=C(C=CN1CC2=CC=CC=C2)O
InChI
InChI=1S/C13H13NO3/c1-17-13(16)12-11(15)7-8-14(12)9-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3
InChIKey
ULIHNFNWZYJDMA-UHFFFAOYSA-N
Compound name
methyl 1-benzyl-3-hydroxypyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 150.2
[M+Na]+ 254.07876 158.5
[M-H]- 230.08226 154.9
[M+NH4]+ 249.12336 168.0
[M+K]+ 270.05270 155.6
[M+H-H2O]+ 214.08680 143.0
[M+HCOO]- 276.08774 172.8
[M+CH3COO]- 290.10339 186.7
[M+Na-2H]- 252.06421 153.3
[M]+ 231.08899 152.0
[M]- 231.09009 152.0
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.