CID 3075423

180537-71-7

Structural Information

Molecular Formula
C16H13BrN2O3
SMILES
CC1=CC=C(C=C1)C(=O)CC(=O)C(=O)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C16H13BrN2O3/c1-10-2-4-11(5-3-10)13(20)8-14(21)16(22)19-15-7-6-12(17)9-18-15/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKey
NGWZNBSIWBDQAJ-UHFFFAOYSA-N
Compound name
N-(5-bromopyridin-2-yl)-4-(4-methylphenyl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.01096 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.01824 171.8
[M+Na]+ 383.00018 180.6
[M-H]- 359.00368 179.3
[M+NH4]+ 378.04478 186.0
[M+K]+ 398.97412 169.1
[M+H-H2O]+ 343.00822 169.0
[M+HCOO]- 405.00916 190.8
[M+CH3COO]- 419.02481 212.0
[M+Na-2H]- 380.98563 175.3
[M]+ 360.01041 190.8
[M]- 360.01151 190.8
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.