CID 55584

Brn 4451641

Structural Information

Molecular Formula
C15H12O2S
SMILES
C1C(C2=CC=CC=C2SC3=CC=CC=C31)C(=O)O
InChI
InChI=1S/C15H12O2S/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H,16,17)
InChIKey
LUOMABZEDNHRGY-UHFFFAOYSA-N
Compound name
5,6-dihydrobenzo[b][1]benzothiepine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.06308 151.9
[M+Na]+ 279.04502 163.7
[M+NH4]+ 274.08962 161.1
[M+K]+ 295.01896 156.2
[M-H]- 255.04852 155.1
[M+Na-2H]- 277.03047 158.1
[M]+ 256.05525 155.1
[M]- 256.05635 155.1
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.