CID 468241

Bdbm2469

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
C=CCN1C2=CC=CC=C2S(=O)(=O)N3C=CC=C3C1=O
InChI
InChI=1S/C14H12N2O3S/c1-2-9-15-11-6-3-4-8-13(11)20(18,19)16-10-5-7-12(16)14(15)17/h2-8,10H,1,9H2
InChIKey
WVBYTKNDXADPLH-UHFFFAOYSA-N
Compound name
10,10-dioxo-5-prop-2-enylpyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

288.05685 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 163.1
[M+Na]+ 311.04607 173.8
[M-H]- 287.04957 168.1
[M+NH4]+ 306.09067 181.7
[M+K]+ 327.02001 172.1
[M+H-H2O]+ 271.05411 157.0
[M+HCOO]- 333.05505 178.1
[M+CH3COO]- 347.07070 175.0
[M+Na-2H]- 309.03152 166.2
[M]+ 288.05630 165.0
[M]- 288.05740 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

literature stripe

Patent stripe

No patent data available for this compound.