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 153.6
[M+Na]+ 279.04502 159.8
[M-H]- 255.04852 158.8
[M+NH4]+ 274.08962 171.3
[M+K]+ 295.01896 159.6
[M+H-H2O]+ 239.05306 149.9
[M+HCOO]- 301.05400 167.2
[M+CH3COO]- 315.06965 164.8
[M+Na-2H]- 277.03047 158.1
[M]+ 256.05525 151.5
[M]- 256.05635 151.5
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