CID 45054743

767332-69-4

Structural Information

Molecular Formula
C20H15BrN4O3
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C20H15BrN4O3/c1-13-3-2-4-14(9-13)20(27)28-18-6-5-16(21)10-15(18)11-24-25-19(26)17-12-22-7-8-23-17/h2-12H,1H3,(H,25,26)/b24-11+
InChIKey
ZGZCHZFHFPPUQH-BHGWPJFGSA-N
Compound name
[4-bromo-2-[(E)-(pyrazine-2-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.03275 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.04003 190.3
[M+Na]+ 461.02197 198.8
[M-H]- 437.02547 200.6
[M+NH4]+ 456.06657 200.2
[M+K]+ 476.99591 186.7
[M+H-H2O]+ 421.03001 184.9
[M+HCOO]- 483.03095 211.0
[M+CH3COO]- 497.04660 228.0
[M+Na-2H]- 459.00742 195.8
[M]+ 438.03220 210.1
[M]- 438.03330 210.1
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.