CID 5277834

Schembl4325548

Structural Information

Molecular Formula
C16H12BrClN2O5S
SMILES
CS(=O)(=O)OC1=C2C(=O)N(C=CN2C=C(C1=O)Br)CC3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H12BrClN2O5S/c1-26(23,24)25-15-13-16(22)20(8-10-3-2-4-11(18)7-10)6-5-19(13)9-12(17)14(15)21/h2-7,9H,8H2,1H3
InChIKey
HTVFBJUZKZIWQF-UHFFFAOYSA-N
Compound name
[7-bromo-2-[(3-chlorophenyl)methyl]-1,8-dioxopyrido[1,2-a]pyrazin-9-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

457.93387 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.94115 178.1
[M+Na]+ 480.92309 194.0
[M-H]- 456.92659 187.2
[M+NH4]+ 475.96769 191.4
[M+K]+ 496.89703 180.6
[M+H-H2O]+ 440.93113 177.4
[M+HCOO]- 502.93207 187.6
[M+CH3COO]- 516.94772 221.3
[M+Na-2H]- 478.90854 184.7
[M]+ 457.93332 206.0
[M]- 457.93442 206.0
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

patents stripe