CID 17524865

95174-97-3

Structural Information

Molecular Formula
C12H11N3O
SMILES
CC1=NN(C(=O)C2=CC=CC=C12)CCC#N
InChI
InChI=1S/C12H11N3O/c1-9-10-5-2-3-6-11(10)12(16)15(14-9)8-4-7-13/h2-3,5-6H,4,8H2,1H3
InChIKey
AMPKYZKTSQSMHG-UHFFFAOYSA-N
Compound name
3-(4-methyl-1-oxophthalazin-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.09021 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.09749 145.5
[M+Na]+ 236.07943 157.6
[M-H]- 212.08293 146.7
[M+NH4]+ 231.12403 161.0
[M+K]+ 252.05337 152.2
[M+H-H2O]+ 196.08747 131.2
[M+HCOO]- 258.08841 163.0
[M+CH3COO]- 272.10406 200.4
[M+Na-2H]- 234.06488 152.4
[M]+ 213.08966 142.4
[M]- 213.09076 142.4
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.