CID 471060

3-chloro-6-cyclobutylpyrrolo[2,1-d][1,2,5]benzothiadiazepin-7(6h)-one 5,5-dioxide

Structural Information

Molecular Formula
C15H13ClN2O3S
SMILES
C1CC(C1)N2C(=O)C3=CC=CN3C4=C(S2(=O)=O)C=C(C=C4)Cl
InChI
InChI=1S/C15H13ClN2O3S/c16-10-6-7-12-14(9-10)22(20,21)18(11-3-1-4-11)15(19)13-5-2-8-17(12)13/h2,5-9,11H,1,3-4H2
InChIKey
LTZISMIRKVLUTQ-UHFFFAOYSA-N
Compound name
3-chloro-6-cyclobutyl-5,5-dioxopyrrolo[2,1-d][1,2,5]benzothiadiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.03354 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04082 168.5
[M+Na]+ 359.02276 178.5
[M-H]- 335.02626 175.6
[M+NH4]+ 354.06736 180.0
[M+K]+ 374.99670 177.9
[M+H-H2O]+ 319.03080 158.1
[M+HCOO]- 381.03174 177.3
[M+CH3COO]- 395.04739 179.2
[M+Na-2H]- 357.00821 169.8
[M]+ 336.03299 178.7
[M]- 336.03409 178.7
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.