CID 139596402

Ns00046177

Structural Information

Molecular Formula
C16H10N2O8S2
SMILES
C1=CC2=C(C(=C3C(=C4C=CC=CC4=N3)OS(=O)(=O)O)N=C2C=C1)OS(=O)(=O)O
InChI
InChI=1S/C16H10N2O8S2/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/h1-8H,(H,19,20,21)(H,22,23,24)
InChIKey
URLQMDPUHOFEED-UHFFFAOYSA-N
Compound name
[2-(3-sulfooxyindol-2-ylidene)indol-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.98785 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.995126 196.3
[M+Na]+ 444.977068 208.8
[M-H]- 420.980574 202.1
[M+NH4]+ 440.021673 208.7
[M+K]+ 460.951008 204.5
[M+H-H2O]+ 404.985110 192.5
[M+HCOO]- 466.986051 207.6
[M+CH3COO]- 481.001701 210.6
[M+Na-2H]- 442.962516 202.7
[M]+ 421.98730142 207.4
[M]- 421.98839858 207.4
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

No patent data available for this compound.