CID 146317833

Pxs-5505

Structural Information

Molecular Formula
C13H13FN2O2S
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)C/C(=C/CN)/F)N=CC=C2
InChI
InChI=1S/C13H13FN2O2S/c14-11(6-7-15)9-19(17,18)12-5-1-3-10-4-2-8-16-13(10)12/h1-6,8H,7,9,15H2/b11-6-
InChIKey
DHXXLGDTPFPYRH-WDZFZDKYSA-N
Compound name
(Z)-3-fluoro-4-quinolin-8-ylsulfonylbut-2-en-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

280.06818 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07546 159.7
[M+Na]+ 303.05740 167.9
[M-H]- 279.06090 160.9
[M+NH4]+ 298.10200 175.2
[M+K]+ 319.03134 162.4
[M+H-H2O]+ 263.06544 151.9
[M+HCOO]- 325.06638 174.1
[M+CH3COO]- 339.08203 197.4
[M+Na-2H]- 301.04285 164.2
[M]+ 280.06763 159.7
[M]- 280.06873 159.7
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