CID 3071236

6-ethylsulfinyl-3-phenyl-1,2,4-triazolo(3,4-a)phthalazine

Structural Information

Molecular Formula
C17H14N4OS
SMILES
CCS(=O)C1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=CC=C4
InChI
InChI=1S/C17H14N4OS/c1-2-23(22)17-14-11-7-6-10-13(14)16-19-18-15(21(16)20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKey
CDRXPDNVZGPBGW-UHFFFAOYSA-N
Compound name
6-ethylsulfinyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

322.08884 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09612 173.1
[M+Na]+ 345.07806 185.6
[M-H]- 321.08156 177.6
[M+NH4]+ 340.12266 186.6
[M+K]+ 361.05200 178.6
[M+H-H2O]+ 305.08610 164.0
[M+HCOO]- 367.08704 187.5
[M+CH3COO]- 381.10269 184.3
[M+Na-2H]- 343.06351 177.6
[M]+ 322.08829 178.7
[M]- 322.08939 178.7
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