CID 9688665

4-bromo-2-(2-(oxo(4-toluidino)acetyl)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C24H20BrN3O4
SMILES
CC1=CC=C(C=C1)NC(=O)C(=O)N/N=C/C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CC(=C3)C
InChI
InChI=1S/C24H20BrN3O4/c1-15-6-9-20(10-7-15)27-22(29)23(30)28-26-14-18-13-19(25)8-11-21(18)32-24(31)17-5-3-4-16(2)12-17/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKey
CADQBSREVWYYAK-VULFUBBASA-N
Compound name
[4-bromo-2-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.06372 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.07100 208.2
[M+Na]+ 516.05294 214.5
[M-H]- 492.05644 220.4
[M+NH4]+ 511.09754 218.0
[M+K]+ 532.02688 203.0
[M+H-H2O]+ 476.06098 202.4
[M+HCOO]- 538.06192 230.0
[M+CH3COO]- 552.07757 241.2
[M+Na-2H]- 514.03839 209.5
[M]+ 493.06317 227.6
[M]- 493.06427 227.6
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.