CID 20560333

13678-79-0

Structural Information

Molecular Formula

C₁₀H₁₅NO

SMILES

CC(C)CCN1C=CC=C1C=O

InChI

InChI=1S/C10H15NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h3-4,6,8-9H,5,7H2,1-2H3

InChIKey

JVGRNRKMDAVBIH-UHFFFAOYSA-N

Compound name

1-(3-methylbutyl)pyrrole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 165.11537 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]+	166.12265	137.0
[M+Na]+	188.10459	144.9
[M-H]-	164.10809	139.3
[M+NH4]+	183.14919	158.4
[M+K]+	204.07853	143.4
[M+H-H2O]+	148.11263	130.9
[M+HCOO]-	210.11357	160.1
[M+CH3COO]-	224.12922	180.2
[M+Na-2H]-	186.09004	140.4
[M]+	165.11482	139.0
[M]-	165.11592	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe