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]+ 214.097486 145.5
[M+Na]+ 236.079428 157.6
[M-H]- 212.082934 146.7
[M+NH4]+ 231.124033 161.0
[M+K]+ 252.053368 152.2
[M+H-H2O]+ 196.087470 131.2
[M+HCOO]- 258.088411 163.0
[M+CH3COO]- 272.104061 200.4
[M+Na-2H]- 234.064876 152.4
[M]+ 213.08966142 142.4
[M]- 213.09075858 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.