CID 330763

68469-04-5

Structural Information

Molecular Formula
C18H16N4S
SMILES
CCC1=NN=C2N1N=C(CS2)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C18H16N4S/c1-2-17-19-20-18-22(17)21-16(12-23-18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKey
IWXZGIDSMXGEJR-UHFFFAOYSA-N
Compound name
3-ethyl-6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10956 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 174.2
[M+Na]+ 343.09878 184.7
[M-H]- 319.10228 180.0
[M+NH4]+ 338.14338 186.5
[M+K]+ 359.07272 177.2
[M+H-H2O]+ 303.10682 164.0
[M+HCOO]- 365.10776 187.8
[M+CH3COO]- 379.12341 184.7
[M+Na-2H]- 341.08423 176.4
[M]+ 320.10901 175.8
[M]- 320.11011 175.8
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

No patent data available for this compound.