CID 4167003

28718-33-4

Structural Information

Molecular Formula
C13H12ClN3O
SMILES
C1=CC=C(C=C1)NNC(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H12ClN3O/c14-10-6-8-11(9-7-10)15-13(18)17-16-12-4-2-1-3-5-12/h1-9,16H,(H2,15,17,18)
InChIKey
AGWCZLGCTUBHLR-UHFFFAOYSA-N
Compound name
1-anilino-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

261.0669 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.074176 156.5
[M+Na]+ 284.056118 162.9
[M-H]- 260.059624 163.0
[M+NH4]+ 279.100723 172.9
[M+K]+ 300.030058 157.7
[M+H-H2O]+ 244.064160 149.3
[M+HCOO]- 306.065101 179.2
[M+CH3COO]- 320.080751 199.6
[M+Na-2H]- 282.041566 163.8
[M]+ 261.06635142 155.8
[M]- 261.06744858 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe