CID 9627403

4-(2-((decanoylamino)acetyl)carbohydrazonoyl)phenyl 2-bromobenzoate

Structural Information

Molecular Formula
C26H32BrN3O4
SMILES
CCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br
InChI
InChI=1S/C26H32BrN3O4/c1-2-3-4-5-6-7-8-13-24(31)28-19-25(32)30-29-18-20-14-16-21(17-15-20)34-26(33)22-11-9-10-12-23(22)27/h9-12,14-18H,2-8,13,19H2,1H3,(H,28,31)(H,30,32)/b29-18+
InChIKey
GQTZHSVPOJAMST-RDRPBHBLSA-N
Compound name
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1576 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.16488 220.9
[M+Na]+ 552.14682 224.0
[M-H]- 528.15032 228.6
[M+NH4]+ 547.19142 229.3
[M+K]+ 568.12076 211.3
[M+H-H2O]+ 512.15486 214.6
[M+HCOO]- 574.15580 241.0
[M+CH3COO]- 588.17145 248.3
[M+Na-2H]- 550.13227 220.2
[M]+ 529.15705 242.7
[M]- 529.15815 242.7
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.