CID 6481711

[(z)-(7-chloro-3,5-dihydro-2h-1,5-benzothiazepin-4-ylidene)amino] benzoate

Structural Information

Molecular Formula
C16H13ClN2O2S
SMILES
C1CSC2=C(C=C(C=C2)Cl)N=C1NOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClN2O2S/c17-12-6-7-14-13(10-12)18-15(8-9-22-14)19-21-16(20)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)
InChIKey
IATYYIXAMATQIN-UHFFFAOYSA-N
Compound name
[(7-chloro-2,3-dihydro-1,5-benzothiazepin-4-yl)amino] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.03864 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04592 172.7
[M+Na]+ 355.02786 179.8
[M-H]- 331.03136 179.7
[M+NH4]+ 350.07246 186.5
[M+K]+ 371.00180 179.3
[M+H-H2O]+ 315.03590 165.7
[M+HCOO]- 377.03684 184.5
[M+CH3COO]- 391.05249 182.9
[M+Na-2H]- 353.01331 176.5
[M]+ 332.03809 172.9
[M]- 332.03919 172.9
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.