CID 46219

63991-03-7

Structural Information

Molecular Formula
C11H13N
SMILES
CC(C#C)NCC1=CC=CC=C1
InChI
InChI=1S/C11H13N/c1-3-10(2)12-9-11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3
InChIKey
DRBAJMGSRKIURK-UHFFFAOYSA-N
Compound name
N-benzylbut-3-yn-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

159.1048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.11208 138.3
[M+Na]+ 182.09402 146.7
[M-H]- 158.09752 140.0
[M+NH4]+ 177.13862 156.4
[M+K]+ 198.06796 142.5
[M+H-H2O]+ 142.10206 126.3
[M+HCOO]- 204.10300 156.4
[M+CH3COO]- 218.11865 189.5
[M+Na-2H]- 180.07947 143.3
[M]+ 159.10425 131.6
[M]- 159.10535 131.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe