CID 507288

Dihydroxy-(1-oxidopyridin-1-ium-3-yl)-[[4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]phenyl]methyl]-$l^{4}-sulfane

Structural Information

Molecular Formula
C18H18N2O6S2
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC=C(C=C2)CS(C3=C[N+](=CC=C3)[O-])(O)O)[O-]
InChI
InChI=1S/C18H18N2O6S2/c21-19-10-3-4-17(12-19)27(23,24)13-15-6-8-16(9-7-15)14-28(25,26)18-5-1-2-11-20(18)22/h1-12,23-24H,13-14H2
InChIKey
OBHCSHGCJQMLCA-UHFFFAOYSA-N
Compound name
dihydroxy-(1-oxidopyridin-1-ium-3-yl)-[[4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]phenyl]methyl]-lambda4-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.06064 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06792 193.7
[M+Na]+ 445.04986 197.3
[M-H]- 421.05336 195.4
[M+NH4]+ 440.09446 196.9
[M+K]+ 461.02380 180.2
[M+H-H2O]+ 405.05790 193.2
[M+HCOO]- 467.05884 198.1
[M+CH3COO]- 481.07449 195.0
[M+Na-2H]- 443.03531 202.8
[M]+ 422.06009 187.9
[M]- 422.06119 187.9
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.