CID 168451481

99332-89-5

Structural Information

Molecular Formula
C11H10O5S
SMILES
CC1=CC(=O)C2=CC=CC=C2C1(O)S(=O)(=O)O
InChI
InChI=1S/C11H10O5S/c1-7-6-10(12)8-4-2-3-5-9(8)11(7,13)17(14,15)16/h2-6,13H,1H3,(H,14,15,16)
InChIKey
SZKMMFRCOQKZLY-UHFFFAOYSA-N
Compound name
1-hydroxy-2-methyl-4-oxonaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.02489 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.032166 149.7
[M+Na]+ 277.014108 159.8
[M-H]- 253.017614 152.3
[M+NH4]+ 272.058713 169.1
[M+K]+ 292.988048 156.2
[M+H-H2O]+ 237.022150 145.7
[M+HCOO]- 299.023091 163.7
[M+CH3COO]- 313.038741 185.5
[M+Na-2H]- 274.999556 156.5
[M]+ 254.02434142 152.7
[M]- 254.02543858 152.7
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.