CID 3064717

Brn 5615715

Structural Information

Molecular Formula
C14H15BrN2O5S
SMILES
CCCCOC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C14H15BrN2O5S/c1-2-3-8-22-10-4-6-11(7-5-10)23(20,21)17-9-12(15)13(18)16-14(17)19/h4-7,9H,2-3,8H2,1H3,(H,16,18,19)
InChIKey
QZYOAFRNHFPKSG-UHFFFAOYSA-N
Compound name
5-bromo-1-(4-butoxyphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.9885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.99578 168.1
[M+Na]+ 424.97772 181.1
[M-H]- 400.98122 174.3
[M+NH4]+ 420.02232 180.6
[M+K]+ 440.95166 167.7
[M+H-H2O]+ 384.98576 166.6
[M+HCOO]- 446.98670 181.4
[M+CH3COO]- 461.00235 209.9
[M+Na-2H]- 422.96317 173.3
[M]+ 401.98795 192.0
[M]- 401.98905 192.0
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.