CID 4962329

852916-95-1

Structural Information

Molecular Formula
C11H13NO4S
SMILES
CS(=O)(=O)N1CCCC2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C11H13NO4S/c1-17(15,16)12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
NIVCCCWZONRAOW-UHFFFAOYSA-N
Compound name
1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

255.05653 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06381 152.3
[M+Na]+ 278.04575 160.1
[M-H]- 254.04925 154.0
[M+NH4]+ 273.09035 168.7
[M+K]+ 294.01969 156.9
[M+H-H2O]+ 238.05379 146.6
[M+HCOO]- 300.05473 164.0
[M+CH3COO]- 314.07038 188.8
[M+Na-2H]- 276.03120 156.3
[M]+ 255.05598 153.3
[M]- 255.05708 153.3
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

patents stripe