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]+ 530.07098 217.5
[M+Na]+ 552.05292 223.2
[M-H]- 528.05642 229.9
[M+NH4]+ 547.09752 226.3
[M+K]+ 568.02686 211.8
[M+H-H2O]+ 512.06096 211.5
[M+HCOO]- 574.06190 237.7
[M+CH3COO]- 588.07755 247.3
[M+Na-2H]- 550.03837 220.3
[M]+ 529.06315 236.4
[M]- 529.06425 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.