CID 131137937

1205749-20-7

Structural Information

Molecular Formula

C₁₁H₁₁N

SMILES

C#CC1=CC2=C(CCNC2)C=C1

InChI

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

InChIKey

UWMUTSGMTQISNJ-UHFFFAOYSA-N

Compound name

7-ethynyl-1,2,3,4-tetrahydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 157.08914 Da
Monoisotopic Mass: 1.8
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	134.8
[M+Na]+	180.078358	144.5
[M-H]-	156.081864	134.6
[M+NH4]+	175.122963	152.5
[M+K]+	196.052298	137.6
[M+H-H2O]+	140.086400	122.8
[M+HCOO]-	202.087341	147.8
[M+CH3COO]-	216.102991	145.5
[M+Na-2H]-	178.063806	140.9
[M]+	157.08859142	124.8
[M]-	157.08968858	124.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe