CID 55728

87540-44-1

Structural Information

Molecular Formula
C18H13N5O
SMILES
CCOC1=CC=CC2=C1C=NN3C2=NN=C3C4=CC=C(C=C4)C#N
InChI
InChI=1S/C18H13N5O/c1-2-24-16-5-3-4-14-15(16)11-20-23-17(21-22-18(14)23)13-8-6-12(10-19)7-9-13/h3-9,11H,2H2,1H3
InChIKey
SABHNJHETNRYFZ-UHFFFAOYSA-N
Compound name
4-(7-ethoxy-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.112 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11928 173.9
[M+Na]+ 338.10122 187.1
[M-H]- 314.10472 175.0
[M+NH4]+ 333.14582 184.6
[M+K]+ 354.07516 177.5
[M+H-H2O]+ 298.10926 155.9
[M+HCOO]- 360.11020 189.0
[M+CH3COO]- 374.12585 182.8
[M+Na-2H]- 336.08667 179.2
[M]+ 315.11145 172.2
[M]- 315.11255 172.2
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.