CID 501212

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

Structural Information

Molecular Formula
C14H15NO2S
SMILES
CC1=CC(=C(C=C1)C)CSC2=C(C=CC=[N+]2[O-])O
InChI
InChI=1S/C14H15NO2S/c1-10-5-6-11(2)12(8-10)9-18-14-13(16)4-3-7-15(14)17/h3-8,16H,9H2,1-2H3
InChIKey
DEYNYXLWJICRFC-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-1-oxidopyridin-1-ium-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.08234 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08962 156.4
[M+Na]+ 284.07156 165.2
[M-H]- 260.07506 160.0
[M+NH4]+ 279.11616 171.2
[M+K]+ 300.04550 154.9
[M+H-H2O]+ 244.07960 153.9
[M+HCOO]- 306.08054 172.3
[M+CH3COO]- 320.09619 184.6
[M+Na-2H]- 282.05701 159.7
[M]+ 261.08179 156.4
[M]- 261.08289 156.4
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.