CID 6481710

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

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
C1CSC2=CC=CC=C2N=C1NOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O2S/c19-16(12-6-2-1-3-7-12)20-18-15-10-11-21-14-9-5-4-8-13(14)17-15/h1-9H,10-11H2,(H,17,18)
InChIKey
VSUDBEYHABLPEQ-UHFFFAOYSA-N
Compound name
(2,3-dihydro-1,5-benzothiazepin-4-ylamino) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0776 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 167.7
[M+Na]+ 321.06682 172.6
[M-H]- 297.07032 174.5
[M+NH4]+ 316.11142 181.4
[M+K]+ 337.04076 173.1
[M+H-H2O]+ 281.07486 160.4
[M+HCOO]- 343.07580 183.6
[M+CH3COO]- 357.09145 177.7
[M+Na-2H]- 319.05227 172.2
[M]+ 298.07705 165.3
[M]- 298.07815 165.3
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.