CID 86730031

(3s)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C12H14BrNO2
SMILES
C1CC(C[C@H]1C2=CC=C(C=C2)Br)(C(=O)O)N
InChI
InChI=1S/C12H14BrNO2/c13-10-3-1-8(2-4-10)9-5-6-12(14,7-9)11(15)16/h1-4,9H,5-7,14H2,(H,15,16)/t9-,12?/m0/s1
InChIKey
HXBKFSNTNCFTHX-QHGLUPRGSA-N
Compound name
(3S)-1-amino-3-(4-bromophenyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

283.02078 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02806 158.4
[M+Na]+ 306.01000 168.0
[M-H]- 282.01350 165.8
[M+NH4]+ 301.05460 180.0
[M+K]+ 321.98394 156.2
[M+H-H2O]+ 266.01804 158.5
[M+HCOO]- 328.01898 177.3
[M+CH3COO]- 342.03463 194.0
[M+Na-2H]- 303.99545 161.3
[M]+ 283.02023 172.6
[M]- 283.02133 172.6
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