CID 3049561

Urea, n-(2-chloro-6-methylphenyl)-n'-(imino(propylamino)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H17ClN4O
SMILES
CCCN=C(N)NC(=O)NC1=C(C=CC=C1Cl)C
InChI
InChI=1S/C12H17ClN4O/c1-3-7-15-11(14)17-12(18)16-10-8(2)5-4-6-9(10)13/h4-6H,3,7H2,1-2H3,(H4,14,15,16,17,18)
InChIKey
LECCXQYDWOHTMK-UHFFFAOYSA-N
Compound name
1-(2-chloro-6-methylphenyl)-3-(N'-propylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

268.1091 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11638 164.3
[M+Na]+ 291.09832 170.4
[M-H]- 267.10182 168.8
[M+NH4]+ 286.14292 181.2
[M+K]+ 307.07226 166.7
[M+H-H2O]+ 251.10636 157.7
[M+HCOO]- 313.10730 186.9
[M+CH3COO]- 327.12295 207.9
[M+Na-2H]- 289.08377 166.8
[M]+ 268.10855 164.5
[M]- 268.10965 164.5
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

patents stripe