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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.1048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11208 133.6
[M+Na]+ 194.09402 148.6
[M-H]- 170.09752 140.8
[M+NH4]+ 189.13862 149.0
[M+K]+ 210.06796 140.6
[M+H-H2O]+ 154.10206 123.9
[M+HCOO]- 216.10300 154.8
[M+CH3COO]- 230.11865 194.0
[M+Na-2H]- 192.07947 141.3
[M]+ 171.10425 131.2
[M]- 171.10535 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.