CID 155971419

Rac-methyl (1r,3r)-3-(4-aminophenyl)cyclopentane-1-carboxylate

Structural Information

Molecular Formula
C13H17NO2
SMILES
COC(=O)[C@@H]1CC[C@H](C1)C2=CC=C(C=C2)N
InChI
InChI=1S/C13H17NO2/c1-16-13(15)11-3-2-10(8-11)9-4-6-12(14)7-5-9/h4-7,10-11H,2-3,8,14H2,1H3/t10-,11-/m1/s1
InChIKey
RTBKBYVEMLAADA-GHMZBOCLSA-N
Compound name
methyl (1R,3R)-3-(4-aminophenyl)cyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 150.1
[M+Na]+ 242.11515 156.0
[M-H]- 218.11865 156.2
[M+NH4]+ 237.15975 169.7
[M+K]+ 258.08909 153.4
[M+H-H2O]+ 202.12319 143.5
[M+HCOO]- 264.12413 172.8
[M+CH3COO]- 278.13978 189.5
[M+Na-2H]- 240.10060 151.0
[M]+ 219.12538 147.2
[M]- 219.12648 147.2
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.