CID 51931

73623-42-4

Structural Information

Molecular Formula
C13H19NO2
SMILES
CCC(CC)OC(=O)C(C1=CC=CC=C1)N
InChI
InChI=1S/C13H19NO2/c1-3-11(4-2)16-13(15)12(14)10-8-6-5-7-9-10/h5-9,11-12H,3-4,14H2,1-2H3
InChIKey
IBEHJZZYHVSUMX-UHFFFAOYSA-N
Compound name
pentan-3-yl 2-amino-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

221.14159 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 153.9
[M+Na]+ 244.13081 158.2
[M-H]- 220.13431 156.3
[M+NH4]+ 239.17541 171.3
[M+K]+ 260.10475 156.8
[M+H-H2O]+ 204.13885 147.1
[M+HCOO]- 266.13979 175.1
[M+CH3COO]- 280.15544 192.7
[M+Na-2H]- 242.11626 155.3
[M]+ 221.14104 153.6
[M]- 221.14214 153.6
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

patents stripe