CID 69583459

Schembl5826227

Structural Information

Molecular Formula
C17H16O3S
SMILES
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(C2)O)C(=O)O
InChI
InChI=1S/C17H16O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,14,18H,9H2,1H3,(H,19,20)
InChIKey
LKGZEJBRWPSWLF-UHFFFAOYSA-N
Compound name
2-(6-hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

300.082 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.089276 164.6
[M+Na]+ 323.071218 169.7
[M-H]- 299.074724 168.4
[M+NH4]+ 318.115823 180.0
[M+K]+ 339.045158 170.0
[M+H-H2O]+ 283.079260 160.9
[M+HCOO]- 345.080201 175.2
[M+CH3COO]- 359.095851 174.3
[M+Na-2H]- 321.056666 166.4
[M]+ 300.08145142 162.7
[M]- 300.08254858 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe