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 165.7
[M+Na]+ 327.10252 168.4
[M-H]- 303.10602 169.4
[M+NH4]+ 322.14712 181.1
[M+K]+ 343.07646 169.0
[M+H-H2O]+ 287.11056 161.6
[M+HCOO]- 349.11150 173.6
[M+CH3COO]- 363.12715 203.4
[M+Na-2H]- 325.08797 165.2
[M]+ 304.11275 160.7
[M]- 304.11385 160.7
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