CID 736587

9-oxo-4,5,6,7,8,9-hexahydropyrazolo[5,1-b]quinazoline-3-carbonitrile

Structural Information

Molecular Formula
C11H10N4O
SMILES
C1CCC2=C(C1)C(=O)N3C(=N2)C(=CN3)C#N
InChI
InChI=1S/C11H10N4O/c12-5-7-6-13-15-10(7)14-9-4-2-1-3-8(9)11(15)16/h6,13H,1-4H2
InChIKey
HDTSJCMMTIHCRT-UHFFFAOYSA-N
Compound name
9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

214.08546 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.092736 145.8
[M+Na]+ 237.074678 158.3
[M-H]- 213.078184 145.0
[M+NH4]+ 232.119283 161.6
[M+K]+ 253.048618 150.7
[M+H-H2O]+ 197.082720 131.1
[M+HCOO]- 259.083661 160.0
[M+CH3COO]- 273.099311 156.2
[M+Na-2H]- 235.060126 151.7
[M]+ 214.08491142 139.5
[M]- 214.08600858 139.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe