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]+ 261.170976 161.9
[M+Na]+ 283.152918 165.2
[M-H]- 259.156424 165.4
[M+NH4]+ 278.197523 173.8
[M+K]+ 299.126858 166.4
[M+H-H2O]+ 243.160960 152.4
[M+HCOO]- 305.161901 180.2
[M+CH3COO]- 319.177551 198.7
[M+Na-2H]- 281.138366 165.4
[M]+ 260.16315142 153.8
[M]- 260.16424858 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