CID 203896

15471-90-6

Structural Information

Molecular Formula

C₁₂H₁₃N

SMILES

C#CCN[C@@H]1C[C@H]1C2=CC=CC=C2

InChI

InChI=1S/C12H13N/c1-2-8-13-12-9-11(12)10-6-4-3-5-7-10/h1,3-7,11-13H,8-9H2/t11-,12+/m0/s1

InChIKey

VMGQQXABBHGJSW-NWDGAFQWSA-N

Compound name

trans-(1R,2S)-2-phenyl-N-prop-2-ynylcyclopropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 171.1048 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]+	172.112076	133.6
[M+Na]+	194.094018	148.6
[M-H]-	170.097524	140.8
[M+NH4]+	189.138623	149.0
[M+K]+	210.067958	140.6
[M+H-H2O]+	154.102060	123.9
[M+HCOO]-	216.103001	154.8
[M+CH3COO]-	230.118651	194.0
[M+Na-2H]-	192.079466	141.3
[M]+	171.10425142	131.2
[M]-	171.10534858	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe