CID 9677876

4-br-2-(2-((1-naphthylamino)(oxo)acetyl)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C27H20BrN3O4
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C(=O)NC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C27H20BrN3O4/c1-17-6-4-9-19(14-17)27(34)35-24-13-12-21(28)15-20(24)16-29-31-26(33)25(32)30-23-11-5-8-18-7-2-3-10-22(18)23/h2-16H,1H3,(H,30,32)(H,31,33)/b29-16+
InChIKey
YWMJJPWECOTYCO-MUFRIFMGSA-N
Compound name
[4-bromo-2-[(E)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.0637 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.070976 217.5
[M+Na]+ 552.052918 223.2
[M-H]- 528.056424 229.9
[M+NH4]+ 547.097523 226.3
[M+K]+ 568.026858 211.8
[M+H-H2O]+ 512.060960 211.5
[M+HCOO]- 574.061901 237.7
[M+CH3COO]- 588.077551 247.3
[M+Na-2H]- 550.038366 220.3
[M]+ 529.06315142 236.4
[M]- 529.06424858 236.4
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.