CID 3052279

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

Structural Information

Molecular Formula
C18H22N4O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC(=NCCC2=CC=CC=C2)N
InChI
InChI=1S/C18H22N4O/c1-13-7-6-8-14(2)16(13)21-18(23)22-17(19)20-12-11-15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3,(H4,19,20,21,22,23)
InChIKey
PMGSMGRMWHZQKT-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-[N'-(2-phenylethyl)carbamimidoyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

310.17935 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18663 175.9
[M+Na]+ 333.16857 179.9
[M-H]- 309.17207 183.2
[M+NH4]+ 328.21317 189.7
[M+K]+ 349.14251 176.2
[M+H-H2O]+ 293.17661 166.6
[M+HCOO]- 355.17755 202.5
[M+CH3COO]- 369.19320 218.0
[M+Na-2H]- 331.15402 179.0
[M]+ 310.17880 173.7
[M]- 310.17990 173.7
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

patents stripe