CID 19935494

2,3,4,5-tetrahydro-1-benzothiepine-7-carboxylic acid

Structural Information

Molecular Formula
C11H12O2S
SMILES
C1CCSC2=C(C1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C11H12O2S/c12-11(13)9-4-5-10-8(7-9)3-1-2-6-14-10/h4-5,7H,1-3,6H2,(H,12,13)
InChIKey
BURMFMQEVFNZHB-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrahydro-1-benzothiepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0558 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.063076 141.1
[M+Na]+ 231.045018 145.3
[M-H]- 207.048524 144.9
[M+NH4]+ 226.089623 159.3
[M+K]+ 247.018958 146.7
[M+H-H2O]+ 191.053060 137.1
[M+HCOO]- 253.054001 154.5
[M+CH3COO]- 267.069651 152.3
[M+Na-2H]- 229.030466 143.9
[M]+ 208.05525142 136.9
[M]- 208.05634858 136.9
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.