CID 20395

Fenbutrazate

Structural Information

Molecular Formula
C23H29NO3
SMILES
CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3
InChI
InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3
InChIKey
BAQKJENAVQLANS-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-phenylmorpholin-4-yl)ethyl 2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

2591
Patents

367.21475 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.22203 192.4
[M+Na]+ 390.20397 194.7
[M-H]- 366.20747 199.6
[M+NH4]+ 385.24857 200.9
[M+K]+ 406.17791 191.8
[M+H-H2O]+ 350.21201 181.5
[M+HCOO]- 412.21295 207.2
[M+CH3COO]- 426.22860 217.2
[M+Na-2H]- 388.18942 191.9
[M]+ 367.21420 191.5
[M]- 367.21530 191.5
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