CID 10888169

85670-80-0

Structural Information

Molecular Formula

C₁₁H₁₁N

SMILES

C#CCN1CCC2=CC=CC=C21

InChI

InChI=1S/C11H11N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h1,3-6H,7-9H2

InChIKey

KBTLWRHBSRAEFL-UHFFFAOYSA-N

Compound name

1-prop-2-ynyl-2,3-dihydroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 157.08914 Da
Monoisotopic Mass: 2.2
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]+	158.096416	134.7
[M+Na]+	180.078358	145.7
[M-H]-	156.081864	135.8
[M+NH4]+	175.122963	154.7
[M+K]+	196.052298	139.4
[M+H-H2O]+	140.086400	122.3
[M+HCOO]-	202.087341	150.9
[M+CH3COO]-	216.102991	146.6
[M+Na-2H]-	178.063806	139.6
[M]+	157.08859142	128.3
[M]-	157.08968858	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe