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

83
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 154.0
[M+Na]+ 290.04574 158.5
[M-H]- 266.04924 156.7
[M+NH4]+ 285.09034 168.7
[M+K]+ 306.01968 161.1
[M+H-H2O]+ 250.05378 148.3
[M+HCOO]- 312.05472 165.4
[M+CH3COO]- 326.07037 192.8
[M+Na-2H]- 288.03119 155.1
[M]+ 267.05597 152.3
[M]- 267.05707 152.3
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.