CID 3049589

Urea, 1-allylamidino-3-(2,6-xylyl)-, hydrochloride

Structural Information

Molecular Formula
C13H18N4O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC(=NCC=C)N
InChI
InChI=1S/C13H18N4O/c1-4-8-15-12(14)17-13(18)16-11-9(2)6-5-7-10(11)3/h4-7H,1,8H2,2-3H3,(H4,14,15,16,17,18)
InChIKey
XRZUDHKSHWAGHY-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-(N'-prop-2-enylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.14806 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.155336 159.4
[M+Na]+ 269.137278 164.5
[M-H]- 245.140784 163.9
[M+NH4]+ 264.181883 176.2
[M+K]+ 285.111218 162.0
[M+H-H2O]+ 229.145320 151.6
[M+HCOO]- 291.146261 186.3
[M+CH3COO]- 305.161911 206.4
[M+Na-2H]- 267.122726 162.0
[M]+ 246.14751142 157.0
[M]- 246.14860858 157.0
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.