CID 96782

Urea, 1-(2,5-dichlorophenyl)-3-(hexahydro-1h-azepin-1-yl)-

Structural Information

Molecular Formula
C13H17Cl2N3O
SMILES
C1CCCN(CC1)NC(=O)NC2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C13H17Cl2N3O/c14-10-5-6-11(15)12(9-10)16-13(19)17-18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2,(H2,16,17,19)
InChIKey
SVFSTKOKXZMLIF-UHFFFAOYSA-N
Compound name
1-(azepan-1-yl)-3-(2,5-dichlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07486 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08214 166.3
[M+Na]+ 324.06408 171.7
[M-H]- 300.06758 170.8
[M+NH4]+ 319.10868 179.9
[M+K]+ 340.03802 171.3
[M+H-H2O]+ 284.07212 158.0
[M+HCOO]- 346.07306 177.3
[M+CH3COO]- 360.08871 204.1
[M+Na-2H]- 322.04953 168.6
[M]+ 301.07431 161.0
[M]- 301.07541 161.0
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.