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]+ 255.04341 151.5
[M+Na]+ 277.02535 156.1
[M-H]- 253.02885 154.4
[M+NH4]+ 272.06995 165.9
[M+K]+ 292.99929 154.2
[M+H-H2O]+ 237.03339 149.6
[M+HCOO]- 299.03433 165.7
[M+CH3COO]- 313.04998 185.8
[M+Na-2H]- 275.01080 156.0
[M]+ 254.03558 146.9
[M]- 254.03668 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.