CID 1515312

1-benzyl-2,5-dihydro-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO2
SMILES
C1C=C(CN1CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H13NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,14,15)
InChIKey
ZGFXSXUDGMWSIG-UHFFFAOYSA-N
Compound name
1-benzyl-2,5-dihydropyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

203.09464 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.101916 144.3
[M+Na]+ 226.083858 151.1
[M-H]- 202.087364 148.3
[M+NH4]+ 221.128463 162.8
[M+K]+ 242.057798 148.1
[M+H-H2O]+ 186.091900 137.2
[M+HCOO]- 248.092841 165.6
[M+CH3COO]- 262.108491 181.5
[M+Na-2H]- 224.069306 147.6
[M]+ 203.09409142 142.6
[M]- 203.09518858 142.6
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