CID 11126964

18159-24-5

Structural Information

Molecular Formula

C₁₂H₁₁NO

SMILES

C1=CC=C(C=C1)CN2C=CC=C2C=O

InChI

InChI=1S/C12H11NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-8,10H,9H2

InChIKey

JNHZZTKKFSPICX-UHFFFAOYSA-N

Compound name

1-benzylpyrrole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 185.08406 Da
Monoisotopic Mass: 2.1
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]+	186.09134	138.5
[M+Na]+	208.07328	147.2
[M-H]-	184.07678	144.2
[M+NH4]+	203.11788	158.7
[M+K]+	224.04722	143.9
[M+H-H2O]+	168.08132	131.3
[M+HCOO]-	230.08226	163.6
[M+CH3COO]-	244.09791	180.9
[M+Na-2H]-	206.05873	144.5
[M]+	185.08351	139.4
[M]-	185.08461	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe