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]+ 299.084876 167.7
[M+Na]+ 321.066818 172.6
[M-H]- 297.070324 174.5
[M+NH4]+ 316.111423 181.4
[M+K]+ 337.040758 173.1
[M+H-H2O]+ 281.074860 160.4
[M+HCOO]- 343.075801 183.6
[M+CH3COO]- 357.091451 177.7
[M+Na-2H]- 319.052266 172.2
[M]+ 298.07705142 165.3
[M]- 298.07814858 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.