CID 134176904

2379878-05-2

Structural Information

Molecular Formula
C18H15NO9S2
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)O)(C3=CC=C(C=C3)OS(=O)(=O)O)O
InChI
InChI=1S/C18H15NO9S2/c20-18(17-3-1-2-12-19-17,13-4-8-15(9-5-13)27-29(21,22)23)14-6-10-16(11-7-14)28-30(24,25)26/h1-12,20H,(H,21,22,23)(H,24,25,26)
InChIKey
BRZBXXGNMWUIDG-UHFFFAOYSA-N
Compound name
[4-[hydroxy-pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

453.01883 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02611 199.0
[M+Na]+ 476.00805 204.3
[M-H]- 452.01155 202.7
[M+NH4]+ 471.05265 203.3
[M+K]+ 491.98199 199.7
[M+H-H2O]+ 436.01609 190.7
[M+HCOO]- 498.01703 205.1
[M+CH3COO]- 512.03268 214.4
[M+Na-2H]- 473.99350 206.9
[M]+ 453.01828 203.1
[M]- 453.01938 203.1
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