CID 468925

N-(4,5-dihydro[1,2,4]triazolo[4,3-a]quinolin-1-yl)-4-fluoro-2-mercaptobenzenesulfonamide

Structural Information

Molecular Formula
C16H13FN4O2S2
SMILES
C1CC2=NN=C(N2C3=CC=CC=C31)NS(=O)(=O)C4=C(C=C(C=C4)F)S
InChI
InChI=1S/C16H13FN4O2S2/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/h1-4,6-7,9,24H,5,8H2,(H,19,20)
InChIKey
CUHYRFNHOKJPRL-UHFFFAOYSA-N
Compound name
N-(4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-4-fluoro-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.0464 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.05368 181.2
[M+Na]+ 399.03562 192.8
[M-H]- 375.03912 184.9
[M+NH4]+ 394.08022 194.0
[M+K]+ 415.00956 185.5
[M+H-H2O]+ 359.04366 173.6
[M+HCOO]- 421.04460 189.3
[M+CH3COO]- 435.06025 191.0
[M+Na-2H]- 397.02107 185.5
[M]+ 376.04585 184.3
[M]- 376.04695 184.3
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.