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]+ 246.13494 163.0
[M+Na]+ 268.11688 168.9
[M-H]- 244.12038 166.2
[M+NH4]+ 263.16148 177.3
[M+K]+ 284.09082 167.0
[M+H-H2O]+ 228.12492 148.4
[M+HCOO]- 290.12586 185.4
[M+CH3COO]- 304.14151 214.2
[M+Na-2H]- 266.10233 165.7
[M]+ 245.12711 155.2
[M]- 245.12821 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.