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]+ 209.06308 141.1
[M+Na]+ 231.04502 145.3
[M-H]- 207.04852 144.9
[M+NH4]+ 226.08962 159.3
[M+K]+ 247.01896 146.7
[M+H-H2O]+ 191.05306 137.1
[M+HCOO]- 253.05400 154.5
[M+CH3COO]- 267.06965 152.3
[M+Na-2H]- 229.03047 143.9
[M]+ 208.05525 136.9
[M]- 208.05635 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.