CID 2014

1-(4-amidinophenyl)-3-(4-chlorophenyl)urea

Structural Information

Molecular Formula
C14H13ClN4O
SMILES
C1=CC(=CC=C1C(=N)N)NC(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
InChIKey
HQWKMDKTTCPCMQ-UHFFFAOYSA-N
Compound name
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

288.0778 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08508 165.5
[M+Na]+ 311.06702 171.5
[M-H]- 287.07052 171.9
[M+NH4]+ 306.11162 180.3
[M+K]+ 327.04096 166.0
[M+H-H2O]+ 271.07506 158.2
[M+HCOO]- 333.07600 187.5
[M+CH3COO]- 347.09165 208.7
[M+Na-2H]- 309.05247 169.6
[M]+ 288.07725 162.7
[M]- 288.07835 162.7
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

No patent data available for this compound.