CID 3071234

87540-64-5

Structural Information

Molecular Formula
C17H14N4S
SMILES
CCSC1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=CC=C4
InChI
InChI=1S/C17H14N4S/c1-2-22-17-14-11-7-6-10-13(14)16-19-18-15(21(16)20-17)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKey
RHROWHMFWYLYLZ-UHFFFAOYSA-N
Compound name
6-ethylsulfanyl-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

306.0939 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10118 168.6
[M+Na]+ 329.08312 186.7
[M+NH4]+ 324.12772 178.1
[M+K]+ 345.05706 176.8
[M-H]- 305.08662 173.4
[M+Na-2H]- 327.06857 178.0
[M]+ 306.09335 173.4
[M]- 306.09445 173.4
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