CID 16074438

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

Structural Information

Molecular Formula
C14H17ClN2O4S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3C(O3)(C)C
InChI
InChI=1S/C14H17ClN2O4S/c1-8-13(18)16-10-5-4-9(15)6-11(10)22(19,20)17(8)7-12-14(2,3)21-12/h4-6,8,12H,7H2,1-3H3,(H,16,18)
InChIKey
BBBCPDFKYGUKIT-UHFFFAOYSA-N
Compound name
8-chloro-2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methyl-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

344.05975 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06703 167.6
[M+Na]+ 367.04897 178.4
[M-H]- 343.05247 173.5
[M+NH4]+ 362.09357 177.6
[M+K]+ 383.02291 178.7
[M+H-H2O]+ 327.05701 161.3
[M+HCOO]- 389.05795 173.6
[M+CH3COO]- 403.07360 177.7
[M+Na-2H]- 365.03442 170.1
[M]+ 344.05920 172.8
[M]- 344.06030 172.8
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.