CID 387418

Nsc681166

Structural Information

Molecular Formula
C17H12ClN3O3S2
SMILES
CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2Cl)SC4=NC=CN4S3(=O)=O
InChI
InChI=1S/C17H12ClN3O3S2/c1-10-2-4-11(5-3-10)20-16(22)12-8-15-14(9-13(12)18)25-17-19-6-7-21(17)26(15,23)24/h2-9H,1H3,(H,20,22)
InChIKey
PIMPXEUDEHEYGI-UHFFFAOYSA-N
Compound name
8-chloro-N-(4-methylphenyl)-5,5-dioxoimidazo[1,2-b][1,4,2]benzodithiazine-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.00085 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.00813 184.9
[M+Na]+ 427.99007 197.3
[M-H]- 403.99357 191.4
[M+NH4]+ 423.03467 200.7
[M+K]+ 443.96401 190.1
[M+H-H2O]+ 387.99811 179.5
[M+HCOO]- 449.99905 191.0
[M+CH3COO]- 464.01470 195.5
[M+Na-2H]- 425.97552 188.5
[M]+ 405.00030 192.2
[M]- 405.00140 192.2
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.