CID 3022522

93839-02-2

Structural Information

Molecular Formula
C13H16N2O3
SMILES
COC(=O)OCCN(CCC#N)C1=CC=CC=C1
InChI
InChI=1S/C13H16N2O3/c1-17-13(16)18-11-10-15(9-5-8-14)12-6-3-2-4-7-12/h2-4,6-7H,5,9-11H2,1H3
InChIKey
VOKMGOLQEBPKNR-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)anilino]ethyl methyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

248.11609 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 157.1
[M+Na]+ 271.105308 164.3
[M-H]- 247.108814 160.7
[M+NH4]+ 266.149913 172.5
[M+K]+ 287.079248 163.0
[M+H-H2O]+ 231.113350 143.1
[M+HCOO]- 293.114291 177.9
[M+CH3COO]- 307.129941 208.2
[M+Na-2H]- 269.090756 161.0
[M]+ 248.11554142 156.0
[M]- 248.11663858 156.0
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.