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 169.6
[M+Na]+ 329.08312 182.6
[M-H]- 305.08662 174.0
[M+NH4]+ 324.12772 184.1
[M+K]+ 345.05706 175.0
[M+H-H2O]+ 289.09116 160.4
[M+HCOO]- 351.09210 184.8
[M+CH3COO]- 365.10775 181.2
[M+Na-2H]- 327.06857 174.9
[M]+ 306.09335 175.1
[M]- 306.09445 175.1
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