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]+ 258.07945 155.6
[M+Na]+ 280.06139 163.6
[M-H]- 256.06489 157.0
[M+NH4]+ 275.10599 171.1
[M+K]+ 296.03533 160.8
[M+H-H2O]+ 240.06943 149.9
[M+HCOO]- 302.07037 168.8
[M+CH3COO]- 316.08602 188.9
[M+Na-2H]- 278.04684 159.3
[M]+ 257.07162 159.3
[M]- 257.07272 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.