CID 3052232

Urea, n-(imino(propylamino)methyl)-n'-(4-(trifluoromethyl)phenyl)-, monohydrochloride

Structural Information

Molecular Formula
C12H15F3N4O
SMILES
CCCN=C(N)NC(=O)NC1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C12H15F3N4O/c1-2-7-17-10(16)19-11(20)18-9-5-3-8(4-6-9)12(13,14)15/h3-6H,2,7H2,1H3,(H4,16,17,18,19,20)
InChIKey
RKRWEAZPPQSXSR-UHFFFAOYSA-N
Compound name
1-(N'-propylcarbamimidoyl)-3-[4-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 162.7
[M+Na]+ 311.10900 167.6
[M-H]- 287.11250 163.0
[M+NH4]+ 306.15360 177.4
[M+K]+ 327.08294 165.1
[M+H-H2O]+ 271.11704 152.5
[M+HCOO]- 333.11798 185.0
[M+CH3COO]- 347.13363 210.8
[M+Na-2H]- 309.09445 165.7
[M]+ 288.11923 156.1
[M]- 288.12033 156.1
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