CID 488447

Chembl284160

Structural Information

Molecular Formula
C13H12ClN3O2S
SMILES
CC1=CC2=C(C=C1Cl)NC3=C(C=CC=N3)N(S2(=O)=O)C
InChI
InChI=1S/C13H12ClN3O2S/c1-8-6-12-10(7-9(8)14)16-13-11(4-3-5-15-13)17(2)20(12,18)19/h3-7H,1-2H3,(H,15,16)
InChIKey
GJMGOWOGXFSRSX-UHFFFAOYSA-N
Compound name
9-chloro-5,8-dimethyl-11H-pyrido[3,2-c][1,2,5]benzothiadiazepine 6,6-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.03387 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04115 163.3
[M+Na]+ 332.02309 175.9
[M-H]- 308.02659 165.6
[M+NH4]+ 327.06769 178.8
[M+K]+ 347.99703 173.5
[M+H-H2O]+ 292.03113 155.9
[M+HCOO]- 354.03207 170.6
[M+CH3COO]- 368.04772 174.3
[M+Na-2H]- 330.00854 168.4
[M]+ 309.03332 165.0
[M]- 309.03442 165.0
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

patents stripe