CID 125782

69659-80-9

Structural Information

Molecular Formula
C19H18O6S
SMILES
CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)O
InChI
InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
InChIKey
UJCACMLMPLLRGW-UHFFFAOYSA-N
Compound name
1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

167
References

2562
Patents

374.0824 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08968 180.8
[M+Na]+ 397.07162 191.8
[M-H]- 373.07512 186.9
[M+NH4]+ 392.11622 199.0
[M+K]+ 413.04556 188.6
[M+H-H2O]+ 357.07966 177.1
[M+HCOO]- 419.08060 190.4
[M+CH3COO]- 433.09625 215.5
[M+Na-2H]- 395.05707 185.3
[M]+ 374.08185 187.3
[M]- 374.08295 187.3
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