CID 3049601

Urea, n-(2-bromo-6-methylphenyl)-n'-(imino((1-methylethyl)amino)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H17BrN4O
SMILES
CC1=C(C(=CC=C1)Br)NC(=O)NC(=NC(C)C)N
InChI
InChI=1S/C12H17BrN4O/c1-7(2)15-11(14)17-12(18)16-10-8(3)5-4-6-9(10)13/h4-7H,1-3H3,(H4,14,15,16,17,18)
InChIKey
OVQCJCDULFEIHK-UHFFFAOYSA-N
Compound name
1-(2-bromo-6-methylphenyl)-3-(N'-propan-2-ylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.05856 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06584 165.4
[M+Na]+ 335.04778 172.9
[M-H]- 311.05128 171.9
[M+NH4]+ 330.09238 182.7
[M+K]+ 351.02172 161.5
[M+H-H2O]+ 295.05582 161.6
[M+HCOO]- 357.05676 188.2
[M+CH3COO]- 371.07241 213.5
[M+Na-2H]- 333.03323 168.0
[M]+ 312.05801 180.7
[M]- 312.05911 180.7
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.