CID 458341

9,10-dioxophenanthrene-3-sulfonic acid

Structural Information

Molecular Formula
C14H8O5S
SMILES
C1=CC=C2C(=C1)C3=C(C=CC(=C3)S(=O)(=O)O)C(=O)C2=O
InChI
InChI=1S/C14H8O5S/c15-13-10-4-2-1-3-9(10)12-7-8(20(17,18)19)5-6-11(12)14(13)16/h1-7H,(H,17,18,19)
InChIKey
AVTLNKKGCFQZRP-UHFFFAOYSA-N
Compound name
9,10-dioxophenanthrene-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

288.00925 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.01653 157.2
[M+Na]+ 310.99847 168.0
[M-H]- 287.00197 162.1
[M+NH4]+ 306.04307 174.9
[M+K]+ 326.97241 163.4
[M+H-H2O]+ 271.00651 151.7
[M+HCOO]- 333.00745 171.8
[M+CH3COO]- 347.02310 195.9
[M+Na-2H]- 308.98392 164.2
[M]+ 288.00870 161.2
[M]- 288.00980 161.2
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