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 188.0
[M+Na]+ 391.08352 201.0
[M-H]- 367.08702 192.9
[M+NH4]+ 386.12812 199.7
[M+K]+ 407.05746 194.6
[M+H-H2O]+ 351.09156 179.1
[M+HCOO]- 413.09250 201.8
[M+CH3COO]- 427.10815 198.7
[M+Na-2H]- 389.06897 193.3
[M]+ 368.09375 196.2
[M]- 368.09485 196.2
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

patents stripe