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 168.7
[M+Na]+ 355.02468 175.7
[M-H]- 331.02818 172.9
[M+NH4]+ 350.06928 184.3
[M+K]+ 370.99862 176.9
[M+H-H2O]+ 315.03272 164.9
[M+HCOO]- 377.03366 180.2
[M+CH3COO]- 391.04931 203.3
[M+Na-2H]- 353.01013 172.2
[M]+ 332.03491 169.3
[M]- 332.03601 169.3
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

No patent data available for this compound.