CID 138752581

Niosh/dp0420000

Structural Information

Molecular Formula
C23H29NO3
SMILES
CN(CC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2OC)C3CCCCC3
InChI
InChI=1S/C23H29NO3/c1-24(19-13-7-4-8-14-19)17-22(18-11-5-3-6-12-18)27-23(25)20-15-9-10-16-21(20)26-2/h3,5-6,9-12,15-16,19,22H,4,7-8,13-14,17H2,1-2H3
InChIKey
ZLLOTBDCDCECOR-UHFFFAOYSA-N
Compound name
[2-[cyclohexyl(methyl)amino]-1-phenylethyl] 2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.21475 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.22203 190.7
[M+Na]+ 390.20397 191.0
[M-H]- 366.20747 199.5
[M+NH4]+ 385.24857 201.8
[M+K]+ 406.17791 188.8
[M+H-H2O]+ 350.21201 180.2
[M+HCOO]- 412.21295 209.2
[M+CH3COO]- 426.22860 221.6
[M+Na-2H]- 388.18942 190.0
[M]+ 367.21420 188.9
[M]- 367.21530 188.9
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.