CID 471064

6-allyl-3-chloro-5,5-dioxo-pyrrolo[2,1-d][1,2,5]benzothiadiazepin-7-one

Structural Information

Molecular Formula
C14H11ClN2O3S
SMILES
C=CCN1C(=O)C2=CC=CN2C3=C(S1(=O)=O)C=C(C=C3)Cl
InChI
InChI=1S/C14H11ClN2O3S/c1-2-7-17-14(18)12-4-3-8-16(12)11-6-5-10(15)9-13(11)21(17,19)20/h2-6,8-9H,1,7H2
InChIKey
KGWGUSLOIQYFAW-UHFFFAOYSA-N
Compound name
3-chloro-5,5-dioxo-6-prop-2-enylpyrrolo[2,1-d][1,2,5]benzothiadiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.01788 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.02516 168.0
[M+Na]+ 345.00710 180.8
[M-H]- 321.01060 173.1
[M+NH4]+ 340.05170 186.5
[M+K]+ 360.98104 178.0
[M+H-H2O]+ 305.01514 162.1
[M+HCOO]- 367.01608 178.8
[M+CH3COO]- 381.03173 180.0
[M+Na-2H]- 342.99255 170.4
[M]+ 322.01733 172.0
[M]- 322.01843 172.0
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.