CID 3052285

Urea, n-(2,6-dimethylphenyl)-n'-(imino((2,2,2-trifluoroethyl)amino)methyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H15F3N4O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC(=NCC(F)(F)F)N
InChI
InChI=1S/C12H15F3N4O/c1-7-4-3-5-8(2)9(7)18-11(20)19-10(16)17-6-12(13,14)15/h3-5H,6H2,1-2H3,(H4,16,17,18,19,20)
InChIKey
YYXVINOYKGGZSV-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

288.11978 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12706 163.3
[M+Na]+ 311.10900 169.2
[M-H]- 287.11250 164.1
[M+NH4]+ 306.15360 178.4
[M+K]+ 327.08294 166.7
[M+H-H2O]+ 271.11704 153.4
[M+HCOO]- 333.11798 185.6
[M+CH3COO]- 347.13363 212.1
[M+Na-2H]- 309.09445 165.5
[M]+ 288.11923 157.1
[M]- 288.12033 157.1
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