CID 110113

68391-48-0

Structural Information

Molecular Formula
C16H21N3O2
SMILES
C1=CC=C(C=C1)N(CCOCCC#N)CCOCCC#N
InChI
InChI=1S/C16H21N3O2/c17-8-4-12-20-14-10-19(11-15-21-13-5-9-18)16-6-2-1-3-7-16/h1-3,6-7H,4-5,10-15H2
InChIKey
LHIVWGDROKTSST-UHFFFAOYSA-N
Compound name
3-[2-[N-[2-(2-cyanoethoxy)ethyl]anilino]ethoxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

287.1634 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.170676 169.2
[M+Na]+ 310.152618 176.2
[M-H]- 286.156124 172.2
[M+NH4]+ 305.197223 179.3
[M+K]+ 326.126558 173.1
[M+H-H2O]+ 270.160660 152.5
[M+HCOO]- 332.161601 182.2
[M+CH3COO]- 346.177251 230.8
[M+Na-2H]- 308.138066 170.7
[M]+ 287.16285142 164.5
[M]- 287.16394858 164.5
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