CID 9656802

4-(2-dodecanoylcarbohydrazonoyl)phenyl 2-iodobenzoate

Structural Information

Molecular Formula
C26H33IN2O3
SMILES
CCCCCCCCCCCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2I
InChI
InChI=1S/C26H33IN2O3/c1-2-3-4-5-6-7-8-9-10-15-25(30)29-28-20-21-16-18-22(19-17-21)32-26(31)23-13-11-12-14-24(23)27/h11-14,16-20H,2-10,15H2,1H3,(H,29,30)/b28-20+
InChIKey
GRRVHBNWAIGOLY-VFCFBJKWSA-N
Compound name
[4-[(E)-(dodecanoylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.15356 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16084 231.0
[M+Na]+ 571.14278 225.5
[M-H]- 547.14628 229.2
[M+NH4]+ 566.18738 235.0
[M+K]+ 587.11672 226.4
[M+H-H2O]+ 531.15082 216.1
[M+HCOO]- 593.15176 247.8
[M+CH3COO]- 607.16741 243.7
[M+Na-2H]- 569.12823 216.8
[M]+ 548.15301 232.5
[M]- 548.15411 232.5
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.