CID 9622595

4-bromo-2-(2-(1-naphthoyl)carbohydrazonoyl)phenyl 3,4-dimethoxybenzoate

Structural Information

Molecular Formula
C27H21BrN2O5
SMILES
COC1=C(C=C(C=C1)C(=O)OC2=C(C=C(C=C2)Br)/C=N/NC(=O)C3=CC=CC4=CC=CC=C43)OC
InChI
InChI=1S/C27H21BrN2O5/c1-33-24-12-10-18(15-25(24)34-2)27(32)35-23-13-11-20(28)14-19(23)16-29-30-26(31)22-9-5-7-17-6-3-4-8-21(17)22/h3-16H,1-2H3,(H,30,31)/b29-16+
InChIKey
CPGTZCSBMLXPIB-MUFRIFMGSA-N
Compound name
[4-bromo-2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.06335 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.07063 218.8
[M+Na]+ 555.05257 225.9
[M-H]- 531.05607 231.7
[M+NH4]+ 550.09717 228.1
[M+K]+ 571.02651 215.4
[M+H-H2O]+ 515.06061 212.9
[M+HCOO]- 577.06155 239.0
[M+CH3COO]- 591.07720 246.6
[M+Na-2H]- 553.03802 221.5
[M]+ 532.06280 241.3
[M]- 532.06390 241.3
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.