CID 497341

10h-pyrrolo[1,2-b][1,2,4]benzothiadiazine-3-carboxylic acid, 7-chloro-10-(1-oxo-2-propenyl)-, ethyl ester, 5,5-dioxide

Structural Information

Molecular Formula
C16H13ClN2O5S
SMILES
CCOC(=O)C1=CC=C2N1S(=O)(=O)C3=C(N2C(=O)C=C)C=CC(=C3)Cl
InChI
InChI=1S/C16H13ClN2O5S/c1-3-15(20)18-11-6-5-10(17)9-13(11)25(22,23)19-12(7-8-14(18)19)16(21)24-4-2/h3,5-9H,1,4H2,2H3
InChIKey
WLYKDNMIWUACMT-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-5,5-dioxo-10-prop-2-enoylpyrrolo[1,2-b][1,2,4]benzothiadiazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.02338 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.03066 179.4
[M+Na]+ 403.01260 191.5
[M-H]- 379.01610 183.3
[M+NH4]+ 398.05720 196.4
[M+K]+ 418.98654 186.3
[M+H-H2O]+ 363.02064 174.6
[M+HCOO]- 425.02158 188.3
[M+CH3COO]- 439.03723 213.0
[M+Na-2H]- 400.99805 180.6
[M]+ 380.02283 189.1
[M]- 380.02393 189.1
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.