CID 130178

124421-10-9

Structural Information

Molecular Formula
C13H12ClN3O
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)NC2=CC=NC=C2
InChI
InChI=1S/C13H12ClN3O/c1-9-3-2-4-11(14)12(9)17-13(18)16-10-5-7-15-8-6-10/h2-8H,1H3,(H2,15,16,17,18)
InChIKey
ZSBWDKCIIZYQIR-UHFFFAOYSA-N
Compound name
1-(2-chloro-6-methylphenyl)-3-pyridin-4-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

13
Patents

261.0669 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.074176 157.3
[M+Na]+ 284.056118 165.4
[M-H]- 260.059624 162.9
[M+NH4]+ 279.100723 173.0
[M+K]+ 300.030058 160.1
[M+H-H2O]+ 244.064160 149.6
[M+HCOO]- 306.065101 177.6
[M+CH3COO]- 320.080751 198.3
[M+Na-2H]- 282.041566 163.6
[M]+ 261.06635142 158.1
[M]- 261.06744858 158.1
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