CID 2821704

122665-86-5

Structural Information

Molecular Formula
C14H13N3O3
SMILES
CCOC(=O)CC1=NN(C(=O)C2=CC=CC=C21)CC#N
InChI
InChI=1S/C14H13N3O3/c1-2-20-13(18)9-12-10-5-3-4-6-11(10)14(19)17(16-12)8-7-15/h3-6H,2,8-9H2,1H3
InChIKey
VSAMVTQRKTVMHH-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(cyanomethyl)-4-oxophthalazin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

271.0957 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10298 159.2
[M+Na]+ 294.08492 170.1
[M-H]- 270.08842 160.1
[M+NH4]+ 289.12952 172.2
[M+K]+ 310.05886 165.5
[M+H-H2O]+ 254.09296 144.3
[M+HCOO]- 316.09390 175.6
[M+CH3COO]- 330.10955 209.0
[M+Na-2H]- 292.07037 164.0
[M]+ 271.09515 157.9
[M]- 271.09625 157.9
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.