CID 330849

77712-46-0

Structural Information

Molecular Formula
C22H16N4OS
SMILES
C1C(=NN2C(=NN=C2S1)C3=CC=CC=C3O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H16N4OS/c27-20-9-5-4-8-18(20)21-23-24-22-26(21)25-19(14-28-22)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13,27H,14H2
InChIKey
VJEYWADLANULRT-UHFFFAOYSA-N
Compound name
2-[6-(4-phenylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11178 189.5
[M+Na]+ 407.09372 199.6
[M-H]- 383.09722 197.2
[M+NH4]+ 402.13832 197.9
[M+K]+ 423.06766 190.5
[M+H-H2O]+ 367.10176 178.5
[M+HCOO]- 429.10270 201.6
[M+CH3COO]- 443.11835 198.5
[M+Na-2H]- 405.07917 191.2
[M]+ 384.10395 189.7
[M]- 384.10505 189.7
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

No patent data available for this compound.