CID 471065

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

Structural Information

Molecular Formula
C14H9ClN2O3S
SMILES
C#CCN1C(=O)C2=CC=CN2C3=C(S1(=O)=O)C=C(C=C3)Cl
InChI
InChI=1S/C14H9ClN2O3S/c1-2-7-17-14(18)12-4-3-8-16(12)11-6-5-10(15)9-13(11)21(17,19)20/h1,3-6,8-9H,7H2
InChIKey
CNZOXKQWJBFJKG-UHFFFAOYSA-N
Compound name
3-chloro-5,5-dioxo-6-prop-2-ynylpyrrolo[2,1-d][1,2,5]benzothiadiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.00223 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00951 172.7
[M+Na]+ 342.99145 187.9
[M-H]- 318.99495 176.2
[M+NH4]+ 338.03605 189.2
[M+K]+ 358.96539 182.1
[M+H-H2O]+ 302.99949 161.2
[M+HCOO]- 365.00043 178.8
[M+CH3COO]- 379.01608 182.8
[M+Na-2H]- 340.97690 173.7
[M]+ 320.00168 171.2
[M]- 320.00278 171.2
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.