CID 406653

Nsc724893

Structural Information

Molecular Formula
C11H7ClN2O4S2
SMILES
CC1=CN=C2N1S(=O)(=O)C3=C(S2)C=C(C(=C3)C(=O)O)Cl
InChI
InChI=1S/C11H7ClN2O4S2/c1-5-4-13-11-14(5)20(17,18)9-2-6(10(15)16)7(12)3-8(9)19-11/h2-4H,1H3,(H,15,16)
InChIKey
ZTPSFWCJKSWSME-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-5,5-dioxoimidazo[1,2-b][1,4,2]benzodithiazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.95358 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.96086 162.0
[M+Na]+ 352.94280 175.4
[M-H]- 328.94630 164.6
[M+NH4]+ 347.98740 180.7
[M+K]+ 368.91674 169.6
[M+H-H2O]+ 312.95084 159.2
[M+HCOO]- 374.95178 166.2
[M+CH3COO]- 388.96743 173.9
[M+Na-2H]- 350.92825 165.1
[M]+ 329.95303 169.9
[M]- 329.95413 169.9
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.