CID 3066353

Brn 4536357

Structural Information

Molecular Formula
C16H12O6S
SMILES
C1=CC=C2C(=C1)C(S(=O)(=O)C(C3=CC=CC=C32)C(=O)O)C(=O)O
InChI
InChI=1S/C16H12O6S/c17-15(18)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16(19)20)23(13,21)22/h1-8,13-14H,(H,17,18)(H,19,20)
InChIKey
CPOHXQABLMIWGO-UHFFFAOYSA-N
Compound name
6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.03546 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04274 166.1
[M+Na]+ 355.02468 175.7
[M+NH4]+ 350.06928 173.0
[M+K]+ 370.99862 169.6
[M-H]- 331.02818 166.0
[M+Na-2H]- 353.01013 170.6
[M]+ 332.03491 167.9
[M]- 332.03601 167.9
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.