CID 385908

Nsc677370

Structural Information

Molecular Formula
C19H18O5S
SMILES
CC(C)(C)C1=CC2=C(C(=C1)S(=O)(=O)O)OC(=CC2=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18O5S/c1-19(2,3)13-9-14-15(20)11-16(12-7-5-4-6-8-12)24-18(14)17(10-13)25(21,22)23/h4-11H,1-3H3,(H,21,22,23)
InChIKey
JKHUETDUPIETJJ-UHFFFAOYSA-N
Compound name
6-tert-butyl-4-oxo-2-phenylchromene-8-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0875 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.09478 180.5
[M+Na]+ 381.07672 190.5
[M-H]- 357.08022 188.5
[M+NH4]+ 376.12132 193.2
[M+K]+ 397.05066 187.1
[M+H-H2O]+ 341.08476 173.6
[M+HCOO]- 403.08570 194.1
[M+CH3COO]- 417.10135 209.5
[M+Na-2H]- 379.06217 186.7
[M]+ 358.08695 186.6
[M]- 358.08805 186.6
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.