CID 16074451

1,2,5-benzothiadiazepin-4(5h)-one, 8-chloro-6-nitro-3-methyl-2-[(3,3-dimethyloxiranyl)methyl]-2,3-dihydro-, 1,1-dioxide

Structural Information

Molecular Formula
C14H16ClN3O6S
SMILES
CC1C(=O)NC2=C(C=C(C=C2S(=O)(=O)N1CC3C(O3)(C)C)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H16ClN3O6S/c1-7-13(19)16-12-9(18(20)21)4-8(15)5-10(12)25(22,23)17(7)6-11-14(2,3)24-11/h4-5,7,11H,6H2,1-3H3,(H,16,19)
InChIKey
BWKYPMPMODMCFE-UHFFFAOYSA-N
Compound name
8-chloro-2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methyl-6-nitro-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.04483 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.05211 174.0
[M+Na]+ 412.03405 182.6
[M-H]- 388.03755 179.6
[M+NH4]+ 407.07865 181.1
[M+K]+ 428.00799 180.0
[M+H-H2O]+ 372.04209 171.9
[M+HCOO]- 434.04303 180.5
[M+CH3COO]- 448.05868 210.7
[M+Na-2H]- 410.01950 178.9
[M]+ 389.04428 177.6
[M]- 389.04538 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.