CID 3074574

1-((3,4-dichlorophenyl)amino)-3-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)-2-propanol

Structural Information

Molecular Formula
C24H20Cl2N4OS
SMILES
C1=CC=C(C=C1)C2=C(N=NC(=N2)SCC(CNC3=CC(=C(C=C3)Cl)Cl)O)C4=CC=CC=C4
InChI
InChI=1S/C24H20Cl2N4OS/c25-20-12-11-18(13-21(20)26)27-14-19(31)15-32-24-28-22(16-7-3-1-4-8-16)23(29-30-24)17-9-5-2-6-10-17/h1-13,19,27,31H,14-15H2
InChIKey
UJCXMOAKAGBJDJ-UHFFFAOYSA-N
Compound name
1-(3,4-dichloroanilino)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.0735 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.08078 204.9
[M+Na]+ 505.06272 212.7
[M-H]- 481.06622 211.2
[M+NH4]+ 500.10732 208.9
[M+K]+ 521.03666 202.4
[M+H-H2O]+ 465.07076 193.6
[M+HCOO]- 527.07170 208.6
[M+CH3COO]- 541.08735 211.5
[M+Na-2H]- 503.04817 206.3
[M]+ 482.07295 209.1
[M]- 482.07405 209.1
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

No patent data available for this compound.