CID 6481709

[(z)-(8-chloro-3,5-dihydro-2h-1,5-benzothiazepin-4-ylidene)amino] acetate

Structural Information

Molecular Formula
C11H11ClN2O2S
SMILES
CC(=O)ONC1=NC2=C(C=C(C=C2)Cl)SCC1
InChI
InChI=1S/C11H11ClN2O2S/c1-7(15)16-14-11-4-5-17-10-6-8(12)2-3-9(10)13-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKey
NOZTXQOCBIZBLH-UHFFFAOYSA-N
Compound name
[(8-chloro-2,3-dihydro-1,5-benzothiazepin-4-yl)amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.02298 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03026 153.6
[M+Na]+ 293.01220 161.0
[M-H]- 269.01570 157.9
[M+NH4]+ 288.05680 170.1
[M+K]+ 308.98614 161.9
[M+H-H2O]+ 253.02024 147.7
[M+HCOO]- 315.02118 165.4
[M+CH3COO]- 329.03683 165.0
[M+Na-2H]- 290.99765 157.3
[M]+ 270.02243 154.2
[M]- 270.02353 154.2
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.