CID 96781

1-(p-cyanophenyl)-3-(hexahydro-1h-azepin-1-yl)urea

Structural Information

Molecular Formula
C14H18N4O
SMILES
C1CCCN(CC1)NC(=O)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H18N4O/c15-11-12-5-7-13(8-6-12)16-14(19)17-18-9-3-1-2-4-10-18/h5-8H,1-4,9-10H2,(H2,16,17,19)
InChIKey
HOBAYTHSJZLYOL-UHFFFAOYSA-N
Compound name
1-(azepan-1-yl)-3-(4-cyanophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

258.14807 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.15535 161.3
[M+Na]+ 281.13729 165.1
[M-H]- 257.14079 165.1
[M+NH4]+ 276.18189 172.9
[M+K]+ 297.11123 165.6
[M+H-H2O]+ 241.14533 146.3
[M+HCOO]- 303.14627 177.2
[M+CH3COO]- 317.16192 209.5
[M+Na-2H]- 279.12274 164.1
[M]+ 258.14752 148.5
[M]- 258.14862 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.