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

4
Annotation Hits: 5
References: 52
Patents: 359.04953 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	360.056806	179.7
[M+Na]+	382.038748	192.6
[M-H]-	358.042254	185.6
[M+NH4]+	377.083353	189.7
[M+K]+	398.012688	183.5
[M+H-H2O]+	342.046790	170.6
[M+HCOO]-	404.047731	189.9
[M+CH3COO]-	418.063381	190.4
[M+Na-2H]-	380.024196	180.6
[M]+	359.04898142	184.7
[M]-	359.05007858	184.7

Literature stripe

literature stripe

Patent stripe

patents stripe