CID 90695

25047-90-9

Structural Information

Molecular Formula
C18H18N2O2
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCC#N)C2=CC=CC=C2
InChI
InChI=1S/C18H18N2O2/c19-12-7-13-20(17-10-5-2-6-11-17)14-15-22-18(21)16-8-3-1-4-9-16/h1-6,8-11H,7,13-15H2
InChIKey
UJTRMFNKHYGXDI-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)anilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

294.13684 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14412 174.1
[M+Na]+ 317.12606 180.7
[M-H]- 293.12956 179.4
[M+NH4]+ 312.17066 187.1
[M+K]+ 333.10000 176.0
[M+H-H2O]+ 277.13410 158.6
[M+HCOO]- 339.13504 194.1
[M+CH3COO]- 353.15069 216.4
[M+Na-2H]- 315.11151 177.3
[M]+ 294.13629 170.6
[M]- 294.13739 170.6
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