CID 90489020

Nboh-2c-cn

Structural Information

Molecular Formula
C18H20N2O3
SMILES
COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C#N
InChI
InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3
InChIKey
VWEDZTZAXHMZIL-UHFFFAOYSA-N
Compound name
4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

103
Patents

312.1474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 175.0
[M+Na]+ 335.13662 184.1
[M-H]- 311.14012 179.3
[M+NH4]+ 330.18122 187.4
[M+K]+ 351.11056 179.0
[M+H-H2O]+ 295.14466 160.7
[M+HCOO]- 357.14560 194.3
[M+CH3COO]- 371.16125 218.0
[M+Na-2H]- 333.12207 177.3
[M]+ 312.14685 173.0
[M]- 312.14795 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe