CID 132342002

1-acetyl-4,4-dimethyl-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

Structural Information

Molecular Formula
C13H16ClNO3S
SMILES
CC(=O)N1CCC(C2=C1C=CC(=C2)S(=O)(=O)Cl)(C)C
InChI
InChI=1S/C13H16ClNO3S/c1-9(16)15-7-6-13(2,3)11-8-10(19(14,17)18)4-5-12(11)15/h4-5,8H,6-7H2,1-3H3
InChIKey
IADYPNRGHMKCPI-UHFFFAOYSA-N
Compound name
1-acetyl-4,4-dimethyl-2,3-dihydroquinoline-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.05396 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06124 161.1
[M+Na]+ 324.04318 171.0
[M-H]- 300.04668 164.6
[M+NH4]+ 319.08778 179.8
[M+K]+ 340.01712 166.6
[M+H-H2O]+ 284.05122 156.8
[M+HCOO]- 346.05216 169.0
[M+CH3COO]- 360.06781 198.9
[M+Na-2H]- 322.02863 165.0
[M]+ 301.05341 165.8
[M]- 301.05451 165.8
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.