CID 383977

Nsc672980

Structural Information

Molecular Formula
C10H12N2O2S
SMILES
COC1=CC(=C2C(=C1)SCCC(=O)N2)N
InChI
InChI=1S/C10H12N2O2S/c1-14-6-4-7(11)10-8(5-6)15-3-2-9(13)12-10/h4-5H,2-3,11H2,1H3,(H,12,13)
InChIKey
DZLXPXLDQMALEG-UHFFFAOYSA-N
Compound name
6-amino-8-methoxy-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.06195 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.069226 145.5
[M+Na]+ 247.051168 151.4
[M-H]- 223.054674 148.1
[M+NH4]+ 242.095773 161.8
[M+K]+ 263.025108 152.4
[M+H-H2O]+ 207.059210 139.6
[M+HCOO]- 269.060151 159.2
[M+CH3COO]- 283.075801 156.3
[M+Na-2H]- 245.036616 148.0
[M]+ 224.06140142 141.1
[M]- 224.06249858 141.1
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.