CID 9598967

4-(2-((2-isopropyl-5-methylphenoxy)ac)carbohydrazonoyl)-2-meo-ph 3-bromobenzoate

Structural Information

Molecular Formula
C27H27BrN2O5
SMILES
CC1=CC(=C(C=C1)C(C)C)OCC(=O)N/N=C/C2=CC(=C(C=C2)OC(=O)C3=CC(=CC=C3)Br)OC
InChI
InChI=1S/C27H27BrN2O5/c1-17(2)22-10-8-18(3)12-24(22)34-16-26(31)30-29-15-19-9-11-23(25(13-19)33-4)35-27(32)20-6-5-7-21(28)14-20/h5-15,17H,16H2,1-4H3,(H,30,31)/b29-15+
InChIKey
QWLKPDHXKPBCIW-WKULSOCRSA-N
Compound name
[2-methoxy-4-[(E)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.11035 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.11763 221.5
[M+Na]+ 561.09957 227.6
[M-H]- 537.10307 233.5
[M+NH4]+ 556.14417 230.0
[M+K]+ 577.07351 217.1
[M+H-H2O]+ 521.10761 215.5
[M+HCOO]- 583.10855 241.3
[M+CH3COO]- 597.12420 249.3
[M+Na-2H]- 559.08502 220.2
[M]+ 538.10980 244.9
[M]- 538.11090 244.9
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.