CID 71423

Tiazuril

Structural Information

Molecular Formula
C17H14ClN3O2S
SMILES
CC1=CC(=CC(=C1SC2=CC=C(C=C2)Cl)C)N3C(=O)NC(=O)C=N3
InChI
InChI=1S/C17H14ClN3O2S/c1-10-7-13(21-17(23)20-15(22)9-19-21)8-11(2)16(10)24-14-5-3-12(18)4-6-14/h3-9H,1-2H3,(H,20,22,23)
InChIKey
YLEMUUWGEWKCGK-UHFFFAOYSA-N
Compound name
2-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

46
Patents

359.04953 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05681 182.4
[M+Na]+ 382.03875 201.1
[M+NH4]+ 377.08335 189.7
[M+K]+ 398.01269 190.1
[M-H]- 358.04225 187.4
[M+Na-2H]- 380.02420 192.0
[M]+ 359.04898 187.5
[M]- 359.05008 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe