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

29
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

literature stripe

Patent stripe

patents stripe