CID 201050

Niosh/mc5293000

Structural Information

Molecular Formula
C20H31NO3
SMILES
CCN(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C20H31NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5,7-8,11-12,18,23H,3-4,6,9-10,13-16H2,1-2H3
InChIKey
YXUBHIRQBSIPFE-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

333.2304 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.23768 183.2
[M+Na]+ 356.21962 183.1
[M-H]- 332.22312 187.5
[M+NH4]+ 351.26422 195.6
[M+K]+ 372.19356 181.1
[M+H-H2O]+ 316.22766 174.8
[M+HCOO]- 378.22860 199.5
[M+CH3COO]- 392.24425 212.6
[M+Na-2H]- 354.20507 184.0
[M]+ 333.22985 181.1
[M]- 333.23095 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe