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]+ 317.15838 172.4
[M+Na]+ 339.14032 177.4
[M-H]- 315.14382 172.8
[M+NH4]+ 334.18492 186.3
[M+K]+ 355.11426 174.5
[M+H-H2O]+ 299.14836 162.1
[M+HCOO]- 361.14930 194.0
[M+CH3COO]- 375.16495 218.1
[M+Na-2H]- 337.12577 173.6
[M]+ 316.15055 166.9
[M]- 316.15165 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.