CID 11161474

Aladorian

Structural Information

Molecular Formula
C12H13NO4S
SMILES
COC1=CC2=C(C=C1)SCCN(C2)C(=O)C(=O)O
InChI
InChI=1S/C12H13NO4S/c1-17-9-2-3-10-8(6-9)7-13(4-5-18-10)11(14)12(15)16/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKey
FPWBHFYYVSNIFZ-UHFFFAOYSA-N
Compound name
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

112
Patents

267.05652 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06380 154.4
[M+Na]+ 290.04574 162.7
[M+NH4]+ 285.09034 160.6
[M+K]+ 306.01968 158.4
[M-H]- 266.04924 154.2
[M+Na-2H]- 288.03119 157.4
[M]+ 267.05597 155.7
[M]- 267.05707 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe