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]+ 483.080776 204.9
[M+Na]+ 505.062718 212.7
[M-H]- 481.066224 211.2
[M+NH4]+ 500.107323 208.9
[M+K]+ 521.036658 202.4
[M+H-H2O]+ 465.070760 193.6
[M+HCOO]- 527.071701 208.6
[M+CH3COO]- 541.087351 211.5
[M+Na-2H]- 503.048166 206.3
[M]+ 482.07295142 209.1
[M]- 482.07404858 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.