CID 6478046

(z)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C17H16N2O4S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C(/C#N)\SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C17H16N2O4S/c1-21-14-9-12(10-15(22-2)17(14)23-3)8-13(11-18)24-16-6-4-5-7-19(16)20/h4-10H,1-3H3/b13-8-
InChIKey
UQYDGDLRMDKOMW-JYRVWZFOSA-N
Compound name
(Z)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.08307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09035 185.3
[M+Na]+ 367.07229 194.5
[M-H]- 343.07579 188.8
[M+NH4]+ 362.11689 195.5
[M+K]+ 383.04623 185.3
[M+H-H2O]+ 327.08033 174.6
[M+HCOO]- 389.08127 197.7
[M+CH3COO]- 403.09692 210.7
[M+Na-2H]- 365.05774 186.0
[M]+ 344.08252 183.5
[M]- 344.08362 183.5
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.