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

literature stripe

Patent stripe

patents stripe