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
1
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]+ 249.12337 157.1
[M+Na]+ 271.10531 164.3
[M-H]- 247.10881 160.7
[M+NH4]+ 266.14991 172.5
[M+K]+ 287.07925 163.0
[M+H-H2O]+ 231.11335 143.1
[M+HCOO]- 293.11429 177.9
[M+CH3COO]- 307.12994 208.2
[M+Na-2H]- 269.09076 161.0
[M]+ 248.11554 156.0
[M]- 248.11664 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.