CID 506513

1-(4-bromobenzoyl)-3-butyl-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

Structural Information

Molecular Formula
C18H17BrN2O4S
SMILES
CCCCN1C(=O)C2=CC=CC=C2N(S1(=O)=O)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H17BrN2O4S/c1-2-3-12-20-18(23)15-6-4-5-7-16(15)21(26(20,24)25)17(22)13-8-10-14(19)11-9-13/h4-11H,2-3,12H2,1H3
InChIKey
IUXZPWZDTRQDDU-UHFFFAOYSA-N
Compound name
1-(4-bromobenzoyl)-3-butyl-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.00925 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.01653 177.3
[M+Na]+ 458.99847 189.6
[M-H]- 435.00197 184.8
[M+NH4]+ 454.04307 191.9
[M+K]+ 474.97241 177.0
[M+H-H2O]+ 419.00651 176.1
[M+HCOO]- 481.00745 188.3
[M+CH3COO]- 495.02310 220.1
[M+Na-2H]- 456.98392 181.5
[M]+ 436.00870 200.2
[M]- 436.00980 200.2
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.