CID 16074424

Nsc734060

Structural Information

Molecular Formula
C13H15ClN2O2S2
SMILES
CC1=CC2=C(C=C1Cl)SC3=NCC(CN3S2(=O)=O)(C)C
InChI
InChI=1S/C13H15ClN2O2S2/c1-8-4-11-10(5-9(8)14)19-12-15-6-13(2,3)7-16(12)20(11,17)18/h4-5H,6-7H2,1-3H3
InChIKey
NMXOBECVRJIXGG-UHFFFAOYSA-N
Compound name
9-chloro-3,3,8-trimethyl-2,4-dihydropyrimido[1,2-b][1,4,2]benzodithiazine 6,6-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.02634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03362 160.8
[M+Na]+ 353.01556 172.8
[M-H]- 329.01906 163.3
[M+NH4]+ 348.06016 180.3
[M+K]+ 368.98950 166.9
[M+H-H2O]+ 313.02360 156.2
[M+HCOO]- 375.02454 162.6
[M+CH3COO]- 389.04019 172.0
[M+Na-2H]- 351.00101 166.2
[M]+ 330.02579 166.1
[M]- 330.02689 166.1
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.