CID 45054806

765296-72-8

Structural Information

Molecular Formula
C19H13BrN4O3
SMILES
C1=CC=C(C(=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=NC=CN=C3)Br
InChI
InChI=1S/C19H13BrN4O3/c20-16-4-2-1-3-15(16)19(26)27-14-7-5-13(6-8-14)11-23-24-18(25)17-12-21-9-10-22-17/h1-12H,(H,24,25)/b23-11+
InChIKey
VDDBFUQEBDHSOM-FOKLQQMPSA-N
Compound name
[4-[(E)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0171 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.02438 185.3
[M+Na]+ 447.00632 193.4
[M-H]- 423.00982 195.5
[M+NH4]+ 442.05092 195.5
[M+K]+ 462.98026 181.5
[M+H-H2O]+ 407.01436 180.1
[M+HCOO]- 469.01530 206.5
[M+CH3COO]- 483.03095 224.1
[M+Na-2H]- 444.99177 192.1
[M]+ 424.01655 204.5
[M]- 424.01765 204.5
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.