CID 6481713

[(z)-(2-methyl-3,5-dihydro-2h-1,5-benzothiazepin-4-ylidene)amino] benzoate

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
CC1CC(=NC2=CC=CC=C2S1)NOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2O2S/c1-12-11-16(18-14-9-5-6-10-15(14)22-12)19-21-17(20)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19)
InChIKey
HJFOISIFEXAEIH-UHFFFAOYSA-N
Compound name
[(2-methyl-2,3-dihydro-1,5-benzothiazepin-4-yl)amino] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09326 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 172.1
[M+Na]+ 335.08248 177.4
[M-H]- 311.08598 179.1
[M+NH4]+ 330.12708 185.6
[M+K]+ 351.05642 177.8
[M+H-H2O]+ 295.09052 164.8
[M+HCOO]- 357.09146 187.6
[M+CH3COO]- 371.10711 182.0
[M+Na-2H]- 333.06793 175.5
[M]+ 312.09271 170.5
[M]- 312.09381 170.5
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

No patent data available for this compound.