CID 384692

Nsc674923

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CC1CC(=O)NC2=C(C=C(C=C2S1)OC)[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O4S/c1-6-3-10(14)12-11-8(13(15)16)4-7(17-2)5-9(11)18-6/h4-6H,3H2,1-2H3,(H,12,14)
InChIKey
YPNFVJVVGMLRBE-UHFFFAOYSA-N
Compound name
8-methoxy-2-methyl-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

268.0518 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 155.6
[M+Na]+ 291.04102 160.6
[M-H]- 267.04452 158.7
[M+NH4]+ 286.08562 169.8
[M+K]+ 307.01496 158.6
[M+H-H2O]+ 251.04906 153.7
[M+HCOO]- 313.05000 169.4
[M+CH3COO]- 327.06565 189.7
[M+Na-2H]- 289.02647 159.1
[M]+ 268.05125 151.7
[M]- 268.05235 151.7
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.