CID 497698

1-[(3,4-dichlorophenyl)methylsulfanyl]-7-nitro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Structural Information

Molecular Formula
C15H8Cl2N4O2S2
SMILES
C1=CC(=C(C=C1CSC2=NN=C3N2C4=C(S3)C=CC(=C4)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C15H8Cl2N4O2S2/c16-10-3-1-8(5-11(10)17)7-24-14-18-19-15-20(14)12-6-9(21(22)23)2-4-13(12)25-15/h1-6H,7H2
InChIKey
VEBVUKFZSAEEOA-UHFFFAOYSA-N
Compound name
1-[(3,4-dichlorophenyl)methylsulfanyl]-7-nitro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.94656 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.95384 187.6
[M+Na]+ 432.93578 200.7
[M-H]- 408.93928 193.8
[M+NH4]+ 427.98038 201.8
[M+K]+ 448.90972 189.7
[M+H-H2O]+ 392.94382 186.6
[M+HCOO]- 454.94476 192.7
[M+CH3COO]- 468.96041 211.0
[M+Na-2H]- 430.92123 190.3
[M]+ 409.94601 196.3
[M]- 409.94711 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.