CID 3010154

N-(1-adamantyl)-n'-(4-chlorophenyl)urea

Structural Information

Molecular Formula
C17H21ClN2O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H21ClN2O/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)
InChIKey
BANILFSZVAQDHJ-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-(4-chlorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.13425 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14153 165.7
[M+Na]+ 327.12347 167.6
[M-H]- 303.12697 163.6
[M+NH4]+ 322.16807 187.7
[M+K]+ 343.09741 162.4
[M+H-H2O]+ 287.13151 159.0
[M+HCOO]- 349.13245 170.2
[M+CH3COO]- 363.14810 173.1
[M+Na-2H]- 325.10892 176.1
[M]+ 304.13370 165.8
[M]- 304.13480 165.8
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