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 178.4
[M+Na]+ 359.09372 191.4
[M-H]- 335.09722 182.9
[M+NH4]+ 354.13832 191.7
[M+K]+ 375.06766 184.1
[M+H-H2O]+ 319.10176 169.0
[M+HCOO]- 381.10270 193.3
[M+CH3COO]- 395.11835 189.6
[M+Na-2H]- 357.07917 182.5
[M]+ 336.10395 185.8
[M]- 336.10505 185.8
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