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]+ 213.13863 160.3
[M+Na]+ 235.12057 168.7
[M-H]- 211.12407 163.1
[M+NH4]+ 230.16517 172.5
[M+K]+ 251.09451 164.1
[M+H-H2O]+ 195.12861 144.8
[M+HCOO]- 257.12955 172.0
[M+CH3COO]- 271.14520 219.2
[M+Na-2H]- 233.10602 161.9
[M]+ 212.13080 152.7
[M]- 212.13190 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.