CID 387160

Nsc680674

Structural Information

Molecular Formula
C12H11N5O2
SMILES
C1CCC2=C(C1)C(=O)N(N2)C3=NC=C(C(=O)N3)C#N
InChI
InChI=1S/C12H11N5O2/c13-5-7-6-14-12(15-10(7)18)17-11(19)8-3-1-2-4-9(8)16-17/h6,16H,1-4H2,(H,14,15,18)
InChIKey
IFHRNPOXUOBCRA-UHFFFAOYSA-N
Compound name
6-oxo-2-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.09128 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09856 157.0
[M+Na]+ 280.08050 168.0
[M-H]- 256.08400 155.3
[M+NH4]+ 275.12510 167.9
[M+K]+ 296.05444 160.4
[M+H-H2O]+ 240.08854 140.9
[M+HCOO]- 302.08948 168.5
[M+CH3COO]- 316.10513 165.4
[M+Na-2H]- 278.06595 159.6
[M]+ 257.09073 148.1
[M]- 257.09183 148.1
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.