CID 643471

31970-04-4

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

C1C=CCN1C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-7H,8-10H2

InChIKey

XSKKIFJNZPNVGO-UHFFFAOYSA-N

Compound name

benzyl 2,5-dihydropyrrole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 636
Patents: 203.09464 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.10192	145.8
[M+Na]+	226.08386	157.8
[M+NH4]+	221.12846	154.1
[M+K]+	242.05780	153.0
[M-H]-	202.08736	148.5
[M+Na-2H]-	224.06931	153.4
[M]+	203.09409	148.1
[M]-	203.09519	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe