CID 168968668

Schembl25290559

Structural Information

Molecular Formula
C19H11Cl3N6O2S
SMILES
C1=CC2=C(C=CC(=C2)C#N)C(=C1)S(=O)(=O)N3C(=NC(=N3)NC4=C(C=C(C=C4Cl)Cl)Cl)N
InChI
InChI=1S/C19H11Cl3N6O2S/c20-12-7-14(21)17(15(22)8-12)25-19-26-18(24)28(27-19)31(29,30)16-3-1-2-11-6-10(9-23)4-5-13(11)16/h1-8H,(H3,24,25,26,27)
InChIKey
JCOLUXRPHVJIRD-UHFFFAOYSA-N
Compound name
5-[[5-amino-3-(2,4,6-trichloroanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

491.973 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.98028 221.3
[M+Na]+ 514.96222 235.8
[M-H]- 490.96572 225.3
[M+NH4]+ 510.00682 227.9
[M+K]+ 530.93616 226.2
[M+H-H2O]+ 474.97026 206.8
[M+HCOO]- 536.97120 220.9
[M+CH3COO]- 550.98685 227.2
[M+Na-2H]- 512.94767 220.3
[M]+ 491.97245 222.6
[M]- 491.97355 222.6
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

patents stripe