CID 389982

Nsc686776

Structural Information

Molecular Formula
C17H13ClN4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN=C3N2C4=CC=CC=C4C=C3
InChI
InChI=1S/C17H13ClN4O2S2/c1-10-8-15(14(25)9-12(10)18)26(23,24)21-17-20-19-16-7-6-11-4-2-3-5-13(11)22(16)17/h2-9,25H,1H3,(H,20,21)
InChIKey
OTNSBJCOIDJKPV-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-2-sulfanyl-N-([1,2,4]triazolo[4,3-a]quinolin-1-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

404.01685 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02413 190.2
[M+Na]+ 427.00607 204.4
[M-H]- 403.00957 196.3
[M+NH4]+ 422.05067 203.2
[M+K]+ 442.98001 196.1
[M+H-H2O]+ 387.01411 184.0
[M+HCOO]- 449.01505 196.9
[M+CH3COO]- 463.03070 200.9
[M+Na-2H]- 424.99152 194.9
[M]+ 404.01630 199.3
[M]- 404.01740 199.3
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.