CID 55585

Brn 4479106

Structural Information

Molecular Formula
C15H11ClO2S
SMILES
C1CC2=C(C=C1Cl)C=C(C3=CC=CC=C3S2)C(=O)O
InChI
InChI=1S/C15H11ClO2S/c16-10-5-6-13-9(7-10)8-12(15(17)18)11-3-1-2-4-14(11)19-13/h1-4,7-8H,5-6H2,(H,17,18)
InChIKey
UDULSEXXHDFOIO-UHFFFAOYSA-N
Compound name
3-chloro-1,2-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0168 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02408 158.4
[M+Na]+ 313.00602 166.8
[M-H]- 289.00952 163.7
[M+NH4]+ 308.05062 176.1
[M+K]+ 328.97996 165.5
[M+H-H2O]+ 273.01406 155.1
[M+HCOO]- 335.01500 167.9
[M+CH3COO]- 349.03065 169.8
[M+Na-2H]- 310.99147 162.1
[M]+ 290.01625 158.8
[M]- 290.01735 158.8
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.