CID 5243

Picosulfuric acid

Structural Information

Molecular Formula
C18H15NO8S2
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)O)C3=CC=C(C=C3)OS(=O)(=O)O
InChI
InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)
InChIKey
UJIDKYTZIQTXPM-UHFFFAOYSA-N
Compound name
[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

265
References

3747
Patents

437.0239 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.03118 195.6
[M+Na]+ 460.01312 201.5
[M-H]- 436.01662 200.7
[M+NH4]+ 455.05772 201.4
[M+K]+ 475.98706 196.7
[M+H-H2O]+ 420.02116 187.0
[M+HCOO]- 482.02210 203.5
[M+CH3COO]- 496.03775 214.4
[M+Na-2H]- 457.99857 200.9
[M]+ 437.02335 200.3
[M]- 437.02445 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe