CID 419462

678997-25-6

Structural Information

Molecular Formula
C23H36N2O2
SMILES
CCCCCCCCN=C(C1=CC=C(C=C1)C(=O)OCC2CCCCC2)N
InChI
InChI=1S/C23H36N2O2/c1-2-3-4-5-6-10-17-25-22(24)20-13-15-21(16-14-20)23(26)27-18-19-11-8-7-9-12-19/h13-16,19H,2-12,17-18H2,1H3,(H2,24,25)
InChIKey
ZBQNDZWYSICVFN-UHFFFAOYSA-N
Compound name
cyclohexylmethyl 4-(N'-octylcarbamimidoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

557
Patents

372.27768 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.28496 197.0
[M+Na]+ 395.26690 196.1
[M-H]- 371.27040 201.5
[M+NH4]+ 390.31150 208.1
[M+K]+ 411.24084 192.2
[M+H-H2O]+ 355.27494 187.0
[M+HCOO]- 417.27588 215.6
[M+CH3COO]- 431.29153 225.8
[M+Na-2H]- 393.25235 194.3
[M]+ 372.27713 194.7
[M]- 372.27823 194.7
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.