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]+ 255.03217 149.7
[M+Na]+ 277.01411 159.8
[M-H]- 253.01761 152.3
[M+NH4]+ 272.05871 169.1
[M+K]+ 292.98805 156.2
[M+H-H2O]+ 237.02215 145.7
[M+HCOO]- 299.02309 163.7
[M+CH3COO]- 313.03874 185.5
[M+Na-2H]- 274.99956 156.5
[M]+ 254.02434 152.7
[M]- 254.02544 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.