CID 497345

Ethyl 10-carbamoyl-7-chloro-5,5-dioxo-pyrrolo[1,2-b][1,2,4]benzothiadiazine-3-carboxylate

Structural Information

Molecular Formula
C14H12ClN3O5S
SMILES
CCOC(=O)C1=CC=C2N1S(=O)(=O)C3=C(N2C(=O)N)C=CC(=C3)Cl
InChI
InChI=1S/C14H12ClN3O5S/c1-2-23-13(19)10-5-6-12-17(14(16)20)9-4-3-8(15)7-11(9)24(21,22)18(10)12/h3-7H,2H2,1H3,(H2,16,20)
InChIKey
PQJFCLDHSNLABX-UHFFFAOYSA-N
Compound name
ethyl 10-carbamoyl-7-chloro-5,5-dioxopyrrolo[1,2-b][1,2,4]benzothiadiazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.01862 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.02590 175.6
[M+Na]+ 392.00784 187.3
[M-H]- 368.01134 179.1
[M+NH4]+ 387.05244 192.4
[M+K]+ 407.98178 182.8
[M+H-H2O]+ 352.01588 170.9
[M+HCOO]- 414.01682 185.2
[M+CH3COO]- 428.03247 212.6
[M+Na-2H]- 389.99329 177.7
[M]+ 369.01807 183.6
[M]- 369.01917 183.6
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.