CID 394603

Nsc698183

Structural Information

Molecular Formula
C14H16N2
SMILES
CC#CCCN(CC#N)CC1=CC=CC=C1
InChI
InChI=1S/C14H16N2/c1-2-3-7-11-16(12-10-15)13-14-8-5-4-6-9-14/h4-6,8-9H,7,11-13H2,1H3
InChIKey
APAMQABRNQDOSM-UHFFFAOYSA-N
Compound name
2-[benzyl(pent-3-ynyl)amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.13135 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.138626 160.3
[M+Na]+ 235.120568 168.7
[M-H]- 211.124074 163.1
[M+NH4]+ 230.165173 172.5
[M+K]+ 251.094508 164.1
[M+H-H2O]+ 195.128610 144.8
[M+HCOO]- 257.129551 172.0
[M+CH3COO]- 271.145201 219.2
[M+Na-2H]- 233.106016 161.9
[M]+ 212.13080142 152.7
[M]- 212.13189858 152.7
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.