CID 501211

2-(2,5-dimethyl-phenylmethanesulfonyl)-1-oxy-pyridin-3-ol

Structural Information

Molecular Formula
C14H15NO4S
SMILES
CC1=CC(=C(C=C1)C)CS(=O)(=O)C2=C(C=CC=[N+]2[O-])O
InChI
InChI=1S/C14H15NO4S/c1-10-5-6-11(2)12(8-10)9-20(18,19)14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3
InChIKey
RYTQFVWCNYQLBH-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.07217 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07945 163.8
[M+Na]+ 316.06139 172.8
[M-H]- 292.06489 167.7
[M+NH4]+ 311.10599 177.0
[M+K]+ 332.03533 162.9
[M+H-H2O]+ 276.06943 161.4
[M+HCOO]- 338.07037 178.8
[M+CH3COO]- 352.08602 187.3
[M+Na-2H]- 314.04684 168.7
[M]+ 293.07162 164.5
[M]- 293.07272 164.5
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.