CID 468788

1,12b-dihydro-2h-azeto[2,1-d]pyrrolo[1,2-b][1,2,5]benzothiadiazepin-2-one 8,8-dioxide

Structural Information

Molecular Formula
C13H10N2O3S
SMILES
C1C2C3=CC=CN3S(=O)(=O)C4=CC=CC=C4N2C1=O
InChI
InChI=1S/C13H10N2O3S/c16-13-8-11-9-5-3-7-14(9)19(17,18)12-6-2-1-4-10(12)15(11)13/h1-7,11H,8H2
InChIKey
HJQAKLJBVCSOEI-UHFFFAOYSA-N
Compound name
11,11-dioxo-11lambda6-thia-2,10-diazatetracyclo[10.4.0.02,5.06,10]hexadeca-1(16),6,8,12,14-pentaen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.0412 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04848 157.3
[M+Na]+ 297.03042 167.1
[M-H]- 273.03392 163.1
[M+NH4]+ 292.07502 171.2
[M+K]+ 313.00436 167.4
[M+H-H2O]+ 257.03846 148.0
[M+HCOO]- 319.03940 170.6
[M+CH3COO]- 333.05505 168.9
[M+Na-2H]- 295.01587 161.7
[M]+ 274.04065 167.6
[M]- 274.04175 167.6
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

No patent data available for this compound.