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

24
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

literature stripe

Patent stripe

patents stripe