CID 478545

N-(alpha-allylbenzyl)aniline

Structural Information

Molecular Formula
C16H17N
SMILES
C=CCC(C1=CC=CC=C1)NC2=CC=CC=C2
InChI
InChI=1S/C16H17N/c1-2-9-16(14-10-5-3-6-11-14)17-15-12-7-4-8-13-15/h2-8,10-13,16-17H,1,9H2
InChIKey
ANACTCJTOPAQMB-UHFFFAOYSA-N
Compound name
N-(1-phenylbut-3-enyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

223.1361 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.14338 151.9
[M+Na]+ 246.12532 156.9
[M-H]- 222.12882 157.9
[M+NH4]+ 241.16992 169.3
[M+K]+ 262.09926 152.2
[M+H-H2O]+ 206.13336 144.2
[M+HCOO]- 268.13430 175.9
[M+CH3COO]- 282.14995 193.0
[M+Na-2H]- 244.11077 158.2
[M]+ 223.13555 149.7
[M]- 223.13665 149.7
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