CID 374889

Nsc653430

Structural Information

Molecular Formula
C17H18O9S2
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)OC)C(=O)C2=C(C=CC(=C2)S(=O)(=O)OC)OC
InChI
InChI=1S/C17H18O9S2/c1-23-15-7-5-11(27(19,20)25-3)9-13(15)17(18)14-10-12(28(21,22)26-4)6-8-16(14)24-2/h5-10H,1-4H3
InChIKey
NNLLVQQAZSOWPW-UHFFFAOYSA-N
Compound name
methyl 4-methoxy-3-(2-methoxy-5-methoxysulfonylbenzoyl)benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0392 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.04648 192.9
[M+Na]+ 453.02842 200.0
[M-H]- 429.03192 199.3
[M+NH4]+ 448.07302 202.4
[M+K]+ 469.00236 197.5
[M+H-H2O]+ 413.03646 184.9
[M+HCOO]- 475.03740 203.9
[M+CH3COO]- 489.05305 220.6
[M+Na-2H]- 451.01387 195.8
[M]+ 430.03865 204.5
[M]- 430.03975 204.5
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.