CID 53413968

947498-97-7

Structural Information

Molecular Formula

C₁₁H₉ClF₃NO₃S

SMILES

C1CC2=C(C=CC(=C2)S(=O)(=O)Cl)N(C1)C(=O)C(F)(F)F

InChI

InChI=1S/C11H9ClF3NO3S/c12-20(18,19)8-3-4-9-7(6-8)2-1-5-16(9)10(17)11(13,14)15/h3-4,6H,1-2,5H2

InChIKey

SVPHRPKUEGQVEO-UHFFFAOYSA-N

Compound name

1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 326.9944 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.001676	161.7
[M+Na]+	349.983618	171.3
[M-H]-	325.987124	161.1
[M+NH4]+	345.028223	176.9
[M+K]+	365.957558	166.1
[M+H-H2O]+	309.991660	154.2
[M+HCOO]-	371.992601	165.6
[M+CH3COO]-	386.008251	200.1
[M+Na-2H]-	347.969066	165.0
[M]+	326.99385142	161.1
[M]-	326.99494858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe