CID 3010155

1,3-diadamantan-1-ylurea

Structural Information

Molecular Formula
C21H32N2O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NC45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C21H32N2O/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
InChIKey
CHZFWQHXHXBIQH-UHFFFAOYSA-N
Compound name
1,3-bis(1-adamantyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
Patents

328.25146 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.25874 161.7
[M+Na]+ 351.24068 153.2
[M-H]- 327.24418 150.3
[M+NH4]+ 346.28528 182.8
[M+K]+ 367.21462 147.7
[M+H-H2O]+ 311.24872 147.1
[M+HCOO]- 373.24966 151.6
[M+CH3COO]- 387.26531 161.8
[M+Na-2H]- 349.22613 170.5
[M]+ 328.25091 155.5
[M]- 328.25201 155.5
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.