CID 3052230

Urea, n-(4-cyanophenyl)-n'-(imino(propylamino)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H15N5O
SMILES
CCCN=C(N)NC(=O)NC1=CC=C(C=C1)C#N
InChI
InChI=1S/C12H15N5O/c1-2-7-15-11(14)17-12(18)16-10-5-3-9(8-13)4-6-10/h3-6H,2,7H2,1H3,(H4,14,15,16,17,18)
InChIKey
BBCYMBSGIFLCMB-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-(N'-propylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.12766 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.134936 163.0
[M+Na]+ 268.116878 168.9
[M-H]- 244.120384 166.2
[M+NH4]+ 263.161483 177.3
[M+K]+ 284.090818 167.0
[M+H-H2O]+ 228.124920 148.4
[M+HCOO]- 290.125861 185.4
[M+CH3COO]- 304.141511 214.2
[M+Na-2H]- 266.102326 165.7
[M]+ 245.12711142 155.2
[M]- 245.12820858 155.2
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.