CID 383976

Nsc672979

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
COC1=CC(=C2C(=C1)SCCC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C10H10N2O4S/c1-16-6-4-7(12(14)15)10-8(5-6)17-3-2-9(13)11-10/h4-5H,2-3H2,1H3,(H,11,13)
InChIKey
WLRLOAQXNLREDH-UHFFFAOYSA-N
Compound name
8-methoxy-6-nitro-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03613 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.043406 151.5
[M+Na]+ 277.025348 156.1
[M-H]- 253.028854 154.4
[M+NH4]+ 272.069953 165.9
[M+K]+ 292.999288 154.2
[M+H-H2O]+ 237.033390 149.6
[M+HCOO]- 299.034331 165.7
[M+CH3COO]- 313.049981 185.8
[M+Na-2H]- 275.010796 156.0
[M]+ 254.03558142 146.9
[M]- 254.03667858 146.9
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.