CID 21149728

2-[2-(2-cyanoethyl)anilino]ethyl methyl carbonate

Structural Information

Molecular Formula
C13H16N2O3
SMILES
COC(=O)OCCNC1=CC=CC=C1CCC#N
InChI
InChI=1S/C13H16N2O3/c1-17-13(16)18-10-9-15-12-7-3-2-5-11(12)6-4-8-14/h2-3,5,7,15H,4,6,9-10H2,1H3
InChIKey
BKWSFIZMQHHYBY-UHFFFAOYSA-N
Compound name
2-[2-(2-cyanoethyl)anilino]ethyl methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.11609 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 156.5
[M+Na]+ 271.105308 164.3
[M-H]- 247.108814 159.2
[M+NH4]+ 266.149913 171.7
[M+K]+ 287.079248 162.0
[M+H-H2O]+ 231.113350 143.0
[M+HCOO]- 293.114291 176.9
[M+CH3COO]- 307.129941 206.2
[M+Na-2H]- 269.090756 160.5
[M]+ 248.11554142 154.7
[M]- 248.11663858 154.7
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.