CID 395675

Nsc700457

Structural Information

Molecular Formula
C17H22N6O3
SMILES
CCOC1(C2(C(C23C(=NN(C3=O)C(C)C)C)(C(=N1)N)C#N)C#N)OCC
InChI
InChI=1S/C17H22N6O3/c1-6-25-17(26-7-2)15(9-19)14(8-18,12(20)21-17)16(15)11(5)22-23(10(3)4)13(16)24/h10H,6-7H2,1-5H3,(H2,20,21)
InChIKey
PDLDYFLRDISGBV-UHFFFAOYSA-N
Compound name
2-amino-4,4-diethoxy-3'-methyl-5'-oxo-1'-propan-2-ylspiro[3-azabicyclo[3.1.0]hex-2-ene-6,4'-pyrazole]-1,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.17532 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18260 172.9
[M+Na]+ 381.16454 192.4
[M-H]- 357.16804 178.3
[M+NH4]+ 376.20914 186.1
[M+K]+ 397.13848 180.6
[M+H-H2O]+ 341.17258 163.9
[M+HCOO]- 403.17352 183.5
[M+CH3COO]- 417.18917 238.0
[M+Na-2H]- 379.14999 176.4
[M]+ 358.17477 174.2
[M]- 358.17587 174.2
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.