CID 16122643

1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea

Structural Information

Molecular Formula
C14H12ClN5O3
SMILES
COC1=CC(=C(C=C1NC(=O)NC2=NC=C(N=C2)C#N)Cl)OC
InChI
InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
InChIKey
URQYPXQXSVUVRG-UHFFFAOYSA-N
Compound name
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

114
Patents

333.06287 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07015 174.2
[M+Na]+ 356.05209 184.2
[M-H]- 332.05559 176.9
[M+NH4]+ 351.09669 184.0
[M+K]+ 372.02603 179.7
[M+H-H2O]+ 316.06013 158.6
[M+HCOO]- 378.06107 189.3
[M+CH3COO]- 392.07672 221.1
[M+Na-2H]- 354.03754 177.8
[M]+ 333.06232 173.0
[M]- 333.06342 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