CID 9632926

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

Structural Information

Molecular Formula
C28H36BrN3O4
SMILES
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br
InChI
InChI=1S/C28H36BrN3O4/c1-2-3-4-5-6-7-8-9-10-15-26(33)30-21-27(34)32-31-20-22-16-18-23(19-17-22)36-28(35)24-13-11-12-14-25(24)29/h11-14,16-20H,2-10,15,21H2,1H3,(H,30,33)(H,32,34)/b31-20+
InChIKey
VZUVRHNXHWOGSY-AJBULDERSA-N
Compound name
[4-[(E)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.1889 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.19618 229.5
[M+Na]+ 580.17812 231.6
[M-H]- 556.18162 236.7
[M+NH4]+ 575.22272 236.8
[M+K]+ 596.15206 218.6
[M+H-H2O]+ 540.18616 222.8
[M+HCOO]- 602.18710 248.8
[M+CH3COO]- 616.20275 253.7
[M+Na-2H]- 578.16357 227.8
[M]+ 557.18835 251.8
[M]- 557.18945 251.8
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.