CID 3062456

1,2,4-triazolo(3,4-a)phthalazine, 6-(ethylthio)-3-(4-methoxyphenyl)-

Structural Information

Molecular Formula
C18H16N4OS
SMILES
CCSC1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC
InChI
InChI=1S/C18H16N4OS/c1-3-24-18-15-7-5-4-6-14(15)17-20-19-16(22(17)21-18)12-8-10-13(23-2)11-9-12/h4-11H,3H2,1-2H3
InChIKey
OOULXBGPPICZBS-UHFFFAOYSA-N
Compound name
6-ethylsulfanyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

336.1045 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11178 177.6
[M+Na]+ 359.09372 195.3
[M+NH4]+ 354.13832 186.3
[M+K]+ 375.06766 185.8
[M-H]- 335.09722 181.9
[M+Na-2H]- 357.07917 186.0
[M]+ 336.10395 182.1
[M]- 336.10505 182.1
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

patents stripe