CID 3060748

3-pyridinol, 2,5-dimethyl-4-mercaptomethyl-

Structural Information

Molecular Formula
C8H11NOS
SMILES
CC1=CN=C(C(=C1CS)O)C
InChI
InChI=1S/C8H11NOS/c1-5-3-9-6(2)8(10)7(5)4-11/h3,10-11H,4H2,1-2H3
InChIKey
UHKTTZSHTJUKBL-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4-(sulfanylmethyl)pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

169.05614 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06342 132.0
[M+Na]+ 192.04536 142.4
[M-H]- 168.04886 134.2
[M+NH4]+ 187.08996 152.1
[M+K]+ 208.01930 139.2
[M+H-H2O]+ 152.05340 126.7
[M+HCOO]- 214.05434 149.1
[M+CH3COO]- 228.06999 177.6
[M+Na-2H]- 190.03081 134.9
[M]+ 169.05559 135.0
[M]- 169.05669 135.0
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