CID 51060000

737710-09-7

Structural Information

Molecular Formula
C19H28BrN3O3
SMILES
COCCOC1=C(C=C(C=C1)Br)C(=O)NC(=NC2CCCCCCC2)N
InChI
InChI=1S/C19H28BrN3O3/c1-25-11-12-26-17-10-9-14(20)13-16(17)18(24)23-19(21)22-15-7-5-3-2-4-6-8-15/h9-10,13,15H,2-8,11-12H2,1H3,(H3,21,22,23,24)
InChIKey
AKFVEPGVJWBFBG-UHFFFAOYSA-N
Compound name
5-bromo-N-(N'-cyclooctylcarbamimidoyl)-2-(2-methoxyethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1314 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13868 172.6
[M+Na]+ 448.12062 175.9
[M-H]- 424.12412 176.2
[M+NH4]+ 443.16522 178.4
[M+K]+ 464.09456 172.0
[M+H-H2O]+ 408.12866 169.7
[M+HCOO]- 470.12960 180.6
[M+CH3COO]- 484.14525 241.9
[M+Na-2H]- 446.10607 170.8
[M]+ 425.13085 178.7
[M]- 425.13195 178.7
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.