CID 168968635

Schembl25292970

Structural Information

Molecular Formula
C18H13Cl2N5O2S
SMILES
C1=CC(=CC=C1NC2=NN(C(=N2)N)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H13Cl2N5O2S/c19-13-4-6-15(7-5-13)22-18-23-17(21)25(24-18)28(26,27)16-8-2-11-9-14(20)3-1-12(11)10-16/h1-10H,(H3,21,22,23,24)
InChIKey
SZVMAYCCJAPPCF-UHFFFAOYSA-N
Compound name
1-(6-chloronaphthalen-2-yl)sulfonyl-3-N-(4-chlorophenyl)-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

433.0167 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.02398 197.1
[M+Na]+ 456.00592 209.9
[M-H]- 432.00942 204.7
[M+NH4]+ 451.05052 207.0
[M+K]+ 471.97986 201.3
[M+H-H2O]+ 416.01396 188.6
[M+HCOO]- 478.01490 205.2
[M+CH3COO]- 492.03055 206.8
[M+Na-2H]- 453.99137 200.9
[M]+ 433.01615 203.8
[M]- 433.01725 203.8
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