CID 106903825

1969429-74-0

Structural Information

Molecular Formula
C11H15NO4S
SMILES
CC(C)(C)S(=O)(=O)CC1=NC(=CC=C1)C(=O)O
InChI
InChI=1S/C11H15NO4S/c1-11(2,3)17(15,16)7-8-5-4-6-9(12-8)10(13)14/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey
CXWYWEZJIJVZKG-UHFFFAOYSA-N
Compound name
6-(tert-butylsulfonylmethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.07217 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.079446 155.6
[M+Na]+ 280.061388 163.6
[M-H]- 256.064894 157.0
[M+NH4]+ 275.105993 171.1
[M+K]+ 296.035328 160.8
[M+H-H2O]+ 240.069430 149.9
[M+HCOO]- 302.070371 168.8
[M+CH3COO]- 316.086021 188.9
[M+Na-2H]- 278.046836 159.3
[M]+ 257.07162142 159.3
[M]- 257.07271858 159.3
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.