CID 5918854

Nsc641426

Structural Information

Molecular Formula
C17H20N6O4
SMILES
CC(C)(CC(C#N)/C(=N\NC(=O)N)/C(=O)NC1=CC=CC=C1C(=O)N)C=O
InChI
InChI=1S/C17H20N6O4/c1-17(2,9-24)7-10(8-18)13(22-23-16(20)27)15(26)21-12-6-4-3-5-11(12)14(19)25/h3-6,9-10H,7H2,1-2H3,(H2,19,25)(H,21,26)(H3,20,23,27)/b22-13+
InChIKey
NWKZEEJLGRXQMK-LPYMAVHISA-N
Compound name
2-[[(2E)-2-(carbamoylhydrazinylidene)-3-cyano-5,5-dimethyl-6-oxohexanoyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1546 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16188 197.8
[M+Na]+ 395.14382 200.3
[M-H]- 371.14732 199.9
[M+NH4]+ 390.18842 206.0
[M+K]+ 411.11776 200.6
[M+H-H2O]+ 355.15186 182.5
[M+HCOO]- 417.15280 215.7
[M+CH3COO]- 431.16845 239.3
[M+Na-2H]- 393.12927 195.0
[M]+ 372.15405 189.5
[M]- 372.15515 189.5
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.