CID 375390

Nsc655062

Structural Information

Molecular Formula

C₁₄H₁₅NO₄S

SMILES

COC1=C(C=C2C(=C1)C(=O)N3CCCC3C(=O)S2)OC

InChI

InChI=1S/C14H15NO4S/c1-18-10-6-8-12(7-11(10)19-2)20-14(17)9-4-3-5-15(9)13(8)16/h6-7,9H,3-5H2,1-2H3

InChIKey

LGUQESPAGJTULI-UHFFFAOYSA-N

Compound name

2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzothiazepine-6,11-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 293.07217 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.07945	163.6
[M+Na]+	316.06139	171.2
[M-H]-	292.06489	169.2
[M+NH4]+	311.10599	181.5
[M+K]+	332.03533	172.1
[M+H-H2O]+	276.06943	158.8
[M+HCOO]-	338.07037	177.0
[M+CH3COO]-	352.08602	201.9
[M+Na-2H]-	314.04684	163.8
[M]+	293.07162	165.2
[M]-	293.07272	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe