CID 389983

Nsc-686777

Structural Information

Molecular Formula
C16H11ClN4O2S2
SMILES
C1=CC=C2C(=C1)C=CC3=NN=C(N32)NS(=O)(=O)C4=C(C=C(C=C4)Cl)S
InChI
InChI=1S/C16H11ClN4O2S2/c17-11-6-7-14(13(24)9-11)25(22,23)20-16-19-18-15-8-5-10-3-1-2-4-12(10)21(15)16/h1-9,24H,(H,19,20)
InChIKey
ZXDAYDUEGZVMIB-UHFFFAOYSA-N
Compound name
4-chloro-2-sulfanyl-N-([1,2,4]triazolo[4,3-a]quinolin-1-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0012 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.00848 185.1
[M+Na]+ 412.99042 199.1
[M-H]- 388.99392 191.1
[M+NH4]+ 408.03502 198.5
[M+K]+ 428.96436 191.0
[M+H-H2O]+ 372.99846 178.9
[M+HCOO]- 434.99940 192.3
[M+CH3COO]- 449.01505 195.9
[M+Na-2H]- 410.97587 190.9
[M]+ 390.00065 193.5
[M]- 390.00175 193.5
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.