CID 3067067

Brn 3593902

Structural Information

Molecular Formula
C17H20O3S
SMILES
CC(C1=CC2=C(C=C1)C(=O)C3CCCCC3CS2)C(=O)O
InChI
InChI=1S/C17H20O3S/c1-10(17(19)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)18/h6-8,10,12-13H,2-5,9H2,1H3,(H,19,20)
InChIKey
XPJMITWYFJZDQM-UHFFFAOYSA-N
Compound name
2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

304.1133 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12058 165.3
[M+Na]+ 327.10252 173.6
[M+NH4]+ 322.14712 173.0
[M+K]+ 343.07646 167.6
[M-H]- 303.10602 166.9
[M+Na-2H]- 325.08797 167.6
[M]+ 304.11275 167.2
[M]- 304.11385 167.2
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