CID 51060159

4-bromo-2-(2-(2,4-dihydroxybenzoyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C22H17BrN2O5
SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C22H17BrN2O5/c1-13-2-4-14(5-3-13)22(29)30-20-9-6-16(23)10-15(20)12-24-25-21(28)18-8-7-17(26)11-19(18)27/h2-12,26-27H,1H3,(H,25,28)/b24-12+
InChIKey
GOWPBJDFOGKTAO-WYMPLXKRSA-N
Compound name
[4-bromo-2-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.03207 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.03935 199.7
[M+Na]+ 491.02129 207.4
[M-H]- 467.02479 210.1
[M+NH4]+ 486.06589 209.7
[M+K]+ 506.99523 195.6
[M+H-H2O]+ 451.02933 195.0
[M+HCOO]- 513.03027 219.3
[M+CH3COO]- 527.04592 231.1
[M+Na-2H]- 489.00674 201.2
[M]+ 468.03152 218.9
[M]- 468.03262 218.9
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.