CID 369185

Nsc640891

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(C)N(C(C)C)C(=O)C12C3C4C1C5C4C3C25C(=O)O
InChI
InChI=1S/C16H21NO3/c1-5(2)17(6(3)4)13(18)15-9-7-8-11(9)16(15,14(19)20)12(8)10(7)15/h5-12H,1-4H3,(H,19,20)
InChIKey
IZYLCCJAKUIZDA-UHFFFAOYSA-N
Compound name
2-[di(propan-2-yl)carbamoyl]cubane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 240.0
[M+Na]+ 298.14135 237.6
[M-H]- 274.14485 242.9
[M+NH4]+ 293.18595 233.9
[M+K]+ 314.11529 242.6
[M+H-H2O]+ 258.14939 226.3
[M+HCOO]- 320.15033 238.9
[M+CH3COO]- 334.16598 267.4
[M+Na-2H]- 296.12680 229.6
[M]+ 275.15158 258.7
[M]- 275.15268 258.7
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.