CID 39374

Brn 1389198

Structural Information

Molecular Formula
C17H16O2S
SMILES
C1C2=CC=CC=C2CSC3=C1C=C(C=C3)CCC(=O)O
InChI
InChI=1S/C17H16O2S/c18-17(19)8-6-12-5-7-16-15(9-12)10-13-3-1-2-4-14(13)11-20-16/h1-5,7,9H,6,8,10-11H2,(H,18,19)
InChIKey
FTPPBDMHNFPBAX-UHFFFAOYSA-N
Compound name
3-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0871 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09438 162.3
[M+Na]+ 307.07632 167.7
[M-H]- 283.07982 167.1
[M+NH4]+ 302.12092 178.9
[M+K]+ 323.05026 167.1
[M+H-H2O]+ 267.08436 158.2
[M+HCOO]- 329.08530 175.2
[M+CH3COO]- 343.10095 172.7
[M+Na-2H]- 305.06177 165.8
[M]+ 284.08655 160.9
[M]- 284.08765 160.9
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.