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

3
Patents

322.08884 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.096116 173.1
[M+Na]+ 345.078058 185.6
[M-H]- 321.081564 177.6
[M+NH4]+ 340.122663 186.6
[M+K]+ 361.051998 178.6
[M+H-H2O]+ 305.086100 164.0
[M+HCOO]- 367.087041 187.5
[M+CH3COO]- 381.102691 184.3
[M+Na-2H]- 343.063506 177.6
[M]+ 322.08829142 178.7
[M]- 322.08938858 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