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]+ 313.100536 172.1
[M+Na]+ 335.082478 177.4
[M-H]- 311.085984 179.1
[M+NH4]+ 330.127083 185.6
[M+K]+ 351.056418 177.8
[M+H-H2O]+ 295.090520 164.8
[M+HCOO]- 357.091461 187.6
[M+CH3COO]- 371.107111 182.0
[M+Na-2H]- 333.067926 175.5
[M]+ 312.09271142 170.5
[M]- 312.09380858 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.