CID 369188

Nsc640894

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC(C)(C)N(C)C(=O)C12C3C4C1C5C4(C3C25C(=O)O)C#N
InChI
InChI=1S/C16H18N2O3/c1-13(2,3)18(4)11(19)15-7-6-8(15)10-14(6,5-17)9(7)16(10,15)12(20)21/h6-10H,1-4H3,(H,20,21)
InChIKey
JJENASNKXYJHQM-UHFFFAOYSA-N
Compound name
2-[tert-butyl(methyl)carbamoyl]-7-cyanocubane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13174 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 225.7
[M+Na]+ 309.12096 224.5
[M-H]- 285.12446 229.0
[M+NH4]+ 304.16556 221.0
[M+K]+ 325.09490 230.1
[M+H-H2O]+ 269.12900 212.9
[M+HCOO]- 331.12994 224.8
[M+CH3COO]- 345.14559 266.8
[M+Na-2H]- 307.10641 218.1
[M]+ 286.13119 241.5
[M]- 286.13229 241.5
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.