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

4
Patents

336.1045 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.111776 178.4
[M+Na]+ 359.093718 191.4
[M-H]- 335.097224 182.9
[M+NH4]+ 354.138323 191.7
[M+K]+ 375.067658 184.1
[M+H-H2O]+ 319.101760 169.0
[M+HCOO]- 381.102701 193.3
[M+CH3COO]- 395.118351 189.6
[M+Na-2H]- 357.079166 182.5
[M]+ 336.10395142 185.8
[M]- 336.10504858 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