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]+ 425.01078 193.7
[M+Na]+ 446.99272 204.9
[M-H]- 422.99622 196.7
[M+NH4]+ 442.03732 204.7
[M+K]+ 462.96666 199.8
[M+H-H2O]+ 407.00076 190.6
[M+HCOO]- 469.00170 202.0
[M+CH3COO]- 483.01735 208.1
[M+Na-2H]- 444.97817 200.1
[M]+ 424.00295 202.3
[M]- 424.00405 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