CID 3052303

Urea, n-(2,6-dimethylphenyl)-n'-(4,5,6,7-tetrahydro-1h-1,3-diazepin-2-yl)-, monohydrochloride

Structural Information

Molecular Formula
C14H20N4O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NC2=NCCCCN2
InChI
InChI=1S/C14H20N4O/c1-10-6-5-7-11(2)12(10)17-14(19)18-13-15-8-3-4-9-16-13/h5-7H,3-4,8-9H2,1-2H3,(H3,15,16,17,18,19)
InChIKey
NWXGSXMUSRWBRF-UHFFFAOYSA-N
Compound name
1-(2,6-dimethylphenyl)-3-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.1637 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.17098 161.9
[M+Na]+ 283.15292 165.2
[M-H]- 259.15642 165.4
[M+NH4]+ 278.19752 173.8
[M+K]+ 299.12686 166.4
[M+H-H2O]+ 243.16096 152.4
[M+HCOO]- 305.16190 180.2
[M+CH3COO]- 319.17755 198.7
[M+Na-2H]- 281.13837 165.4
[M]+ 260.16315 153.8
[M]- 260.16425 153.8
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