CID 3090774

1-adamantan-1-yl-3-phenyl-urea

Structural Information

Molecular Formula
C17H22N2O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C17H22N2O/c20-16(18-15-4-2-1-3-5-15)19-17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2,(H2,18,19,20)
InChIKey
BOKJLWGPHOTBQZ-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

270.17322 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.180496 156.6
[M+Na]+ 293.162438 156.7
[M-H]- 269.165944 154.4
[M+NH4]+ 288.207043 178.7
[M+K]+ 309.136378 152.8
[M+H-H2O]+ 253.170480 148.5
[M+HCOO]- 315.171421 165.3
[M+CH3COO]- 329.187071 164.1
[M+Na-2H]- 291.147886 168.2
[M]+ 270.17267142 154.0
[M]- 270.17376858 154.0
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

patents stripe