CID 117975

Propanenitrile, 3-[[2-(2-cyanoethoxy)ethyl]phenylamino]-

Structural Information

Molecular Formula
C14H17N3O
SMILES
C1=CC=C(C=C1)N(CCC#N)CCOCCC#N
InChI
InChI=1S/C14H17N3O/c15-8-4-10-17(11-13-18-12-5-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,10-13H2
InChIKey
AEMNOPYAEDEKIP-UHFFFAOYSA-N
Compound name
3-[N-[2-(2-cyanoethoxy)ethyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

243.13716 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.144436 163.2
[M+Na]+ 266.126378 170.8
[M-H]- 242.129884 166.5
[M+NH4]+ 261.170983 174.5
[M+K]+ 282.100318 167.6
[M+H-H2O]+ 226.134420 146.9
[M+HCOO]- 288.135361 176.4
[M+CH3COO]- 302.151011 225.7
[M+Na-2H]- 264.111826 165.2
[M]+ 243.13661142 157.1
[M]- 243.13770858 157.1
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

patents stripe