CID 374888

Nsc653429

Structural Information

Molecular Formula
C15H14O9S2
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)C(=O)C2=C(C=CC(=C2)S(=O)(=O)O)OC
InChI
InChI=1S/C15H14O9S2/c1-23-13-5-3-9(25(17,18)19)7-11(13)15(16)12-8-10(26(20,21)22)4-6-14(12)24-2/h3-8H,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKey
VBQAYBWMXRMJNK-UHFFFAOYSA-N
Compound name
4-methoxy-3-(2-methoxy-5-sulfobenzoyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

402.00793 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.01521 184.3
[M+Na]+ 424.99715 191.2
[M-H]- 401.00065 188.0
[M+NH4]+ 420.04175 193.4
[M+K]+ 440.97109 187.4
[M+H-H2O]+ 385.00519 177.2
[M+HCOO]- 447.00613 192.9
[M+CH3COO]- 461.02178 210.7
[M+Na-2H]- 422.98260 187.4
[M]+ 402.00738 191.7
[M]- 402.00848 191.7
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

patents stripe