CID 24839618

Einecs 252-898-0

Structural Information

Molecular Formula
C20H15NO9S2
SMILES
C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C20H15NO9S2/c22-19-20(17-3-1-2-4-18(17)21-19,13-5-9-15(10-6-13)29-31(23,24)25)14-7-11-16(12-8-14)30-32(26,27)28/h1-12H,(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKey
RNVVNUWCYNOAEJ-UHFFFAOYSA-N
Compound name
[4-[2-oxo-3-(4-sulfooxyphenyl)-1H-indol-3-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

477.01883 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.02611 206.2
[M+Na]+ 500.00805 213.7
[M-H]- 476.01155 211.3
[M+NH4]+ 495.05265 214.8
[M+K]+ 515.98199 209.1
[M+H-H2O]+ 460.01609 200.6
[M+HCOO]- 522.01703 212.6
[M+CH3COO]- 536.03268 219.3
[M+Na-2H]- 497.99350 213.3
[M]+ 477.01828 211.9
[M]- 477.01938 211.9
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

patents stripe