CID 3052313

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

Structural Information

Molecular Formula
C14H19F3N4O
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)NC(=NCC(F)(F)F)N
InChI
InChI=1S/C14H19F3N4O/c1-3-9-6-5-7-10(4-2)11(9)20-13(22)21-12(18)19-8-14(15,16)17/h5-7H,3-4,8H2,1-2H3,(H4,18,19,20,21,22)
InChIKey
CCOUYIDJWROEBG-UHFFFAOYSA-N
Compound name
1-(2,6-diethylphenyl)-3-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1511 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.158376 172.4
[M+Na]+ 339.140318 177.4
[M-H]- 315.143824 172.8
[M+NH4]+ 334.184923 186.3
[M+K]+ 355.114258 174.5
[M+H-H2O]+ 299.148360 162.1
[M+HCOO]- 361.149301 194.0
[M+CH3COO]- 375.164951 218.1
[M+Na-2H]- 337.125766 173.6
[M]+ 316.15055142 166.9
[M]- 316.15164858 166.9
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.