CID 123686

Ici 89406

Structural Information

Molecular Formula
C19H22N4O3
SMILES
C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O
InChI
InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)
InChIKey
HTLWRKRZKFAAAH-UHFFFAOYSA-N
Compound name
1-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

49
References

15
Patents

354.1692 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 188.6
[M+Na]+ 377.15842 192.7
[M-H]- 353.16192 191.2
[M+NH4]+ 372.20302 197.5
[M+K]+ 393.13236 188.1
[M+H-H2O]+ 337.16646 172.7
[M+HCOO]- 399.16740 207.4
[M+CH3COO]- 413.18305 226.5
[M+Na-2H]- 375.14387 190.5
[M]+ 354.16865 182.2
[M]- 354.16975 182.2
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