CID 21149613

84924-83-4

Structural Information

Molecular Formula
C18H13NO8S2
SMILES
C1=CC=C2C(=C1)C=CC(N2)(C3(C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H13NO8S2/c20-15-12-6-2-3-7-13(12)16(21)18(15,29(25,26)27)17(28(22,23)24)10-9-11-5-1-4-8-14(11)19-17/h1-10,19H,(H,22,23,24)(H,25,26,27)
InChIKey
JNQLHAHNINYUSE-UHFFFAOYSA-N
Compound name
2-(1,3-dioxo-2-sulfoinden-2-yl)-1H-quinoline-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.00827 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.015546 196.2
[M+Na]+ 457.997488 205.2
[M-H]- 434.000994 198.6
[M+NH4]+ 453.042093 209.8
[M+K]+ 473.971428 200.1
[M+H-H2O]+ 418.005530 192.8
[M+HCOO]- 480.006471 200.0
[M+CH3COO]- 494.022121 212.3
[M+Na-2H]- 455.982936 205.9
[M]+ 435.00772142 200.5
[M]- 435.00881858 200.5
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.