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]+ 225.06923 145.5
[M+Na]+ 247.05117 151.4
[M-H]- 223.05467 148.1
[M+NH4]+ 242.09577 161.8
[M+K]+ 263.02511 152.4
[M+H-H2O]+ 207.05921 139.6
[M+HCOO]- 269.06015 159.2
[M+CH3COO]- 283.07580 156.3
[M+Na-2H]- 245.03662 148.0
[M]+ 224.06140 141.1
[M]- 224.06250 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.