CID 130178

Ci 953

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

10
Patents

261.0669 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07418 157.6
[M+Na]+ 284.05612 171.8
[M+NH4]+ 279.10072 165.9
[M+K]+ 300.03006 164.0
[M-H]- 260.05962 162.5
[M+Na-2H]- 282.04157 167.1
[M]+ 261.06635 161.3
[M]- 261.06745 161.3
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