CID 3062457

98123-79-6

Structural Information

Molecular Formula
C18H16N4O3S
SMILES
CCS(=O)(=O)C1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC
InChI
InChI=1S/C18H16N4O3S/c1-3-26(23,24)18-15-7-5-4-6-14(15)17-20-19-16(22(17)21-18)12-8-10-13(25-2)11-9-12/h4-11H,3H2,1-2H3
InChIKey
PCXOEFUAUGJHIB-UHFFFAOYSA-N
Compound name
6-ethylsulfonyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

368.0943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10158 184.9
[M+Na]+ 391.08352 201.2
[M+NH4]+ 386.12812 191.7
[M+K]+ 407.05746 193.8
[M-H]- 367.08702 187.2
[M+Na-2H]- 389.06897 192.3
[M]+ 368.09375 188.6
[M]- 368.09485 188.6
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