CID 369210

Nsc640916

Structural Information

Molecular Formula
C17H20N2O3
SMILES
CC(C)N(C(C)C)C(=O)C12C3C4C1C5C4(C3C25C(=O)O)C#N
InChI
InChI=1S/C17H20N2O3/c1-6(2)19(7(3)4)13(20)16-9-8-10(16)12-15(8,5-18)11(9)17(12,16)14(21)22/h6-12H,1-4H3,(H,21,22)
InChIKey
RNMJLDBYHNJYLB-UHFFFAOYSA-N
Compound name
7-cyano-2-[di(propan-2-yl)carbamoyl]cubane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1474 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15468 230.0
[M+Na]+ 323.13662 228.2
[M-H]- 299.14012 233.0
[M+NH4]+ 318.18122 224.9
[M+K]+ 339.11056 233.9
[M+H-H2O]+ 283.14466 216.5
[M+HCOO]- 345.14560 228.6
[M+CH3COO]- 359.16125 268.0
[M+Na-2H]- 321.12207 220.9
[M]+ 300.14685 245.4
[M]- 300.14795 245.4
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.