CID 206199

Brn 1393235

Structural Information

Molecular Formula
C16H14O4S
SMILES
C1C2=CC=CC=C2CS(=O)(=O)C3=C1C=C(C=C3)CC(=O)O
InChI
InChI=1S/C16H14O4S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-21(15,19)20/h1-7H,8-10H2,(H,17,18)
InChIKey
HBPWBIYVWYDFEH-UHFFFAOYSA-N
Compound name
2-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.06128 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06856 164.8
[M+Na]+ 325.05050 172.3
[M-H]- 301.05400 170.2
[M+NH4]+ 320.09510 182.5
[M+K]+ 341.02444 172.1
[M+H-H2O]+ 285.05854 160.7
[M+HCOO]- 347.05948 178.4
[M+CH3COO]- 361.07513 175.8
[M+Na-2H]- 323.03595 169.5
[M]+ 302.06073 165.1
[M]- 302.06183 165.1
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.