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
1
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]+ 288.17068 169.2
[M+Na]+ 310.15262 176.2
[M-H]- 286.15612 172.2
[M+NH4]+ 305.19722 179.3
[M+K]+ 326.12656 173.1
[M+H-H2O]+ 270.16066 152.5
[M+HCOO]- 332.16160 182.2
[M+CH3COO]- 346.17725 230.8
[M+Na-2H]- 308.13807 170.7
[M]+ 287.16285 164.5
[M]- 287.16395 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