CID 77483

3875-70-5

Structural Information

Molecular Formula
C16H12N2O8S2
SMILES
C1=CC=C2C(=C1)C(=C(N2)C3=C(C4=CC=CC=C4N3)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H12N2O8S2/c19-27(20,21)25-15-9-5-1-3-7-11(9)17-13(15)14-16(26-28(22,23)24)10-6-2-4-8-12(10)18-14/h1-8,17-18H,(H,19,20,21)(H,22,23,24)
InChIKey
OENFPODHAPSOMQ-UHFFFAOYSA-N
Compound name
[2-(3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

424.0035 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.010776 193.7
[M+Na]+ 446.992718 204.9
[M-H]- 422.996224 196.7
[M+NH4]+ 442.037323 204.7
[M+K]+ 462.966658 199.8
[M+H-H2O]+ 407.000760 190.6
[M+HCOO]- 469.001701 202.0
[M+CH3COO]- 483.017351 208.1
[M+Na-2H]- 444.978166 200.1
[M]+ 424.00295142 202.3
[M]- 424.00404858 202.3
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