CID 10059959

Pccg-13

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1=CC=C(C=C1)[C@H]2[C@@H]([C@@H]2C(=O)O)[C@H](C(=O)O)N
InChI
InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8-,9+,10+/m0/s1
InChIKey
IFLWVSHRWAIVQF-AXTSPUMRSA-N
Compound name
(1R,2S,3S)-2-[(R)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

0
Patents

235.08446 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 145.1
[M+Na]+ 258.07368 152.8
[M-H]- 234.07718 149.8
[M+NH4]+ 253.11828 156.1
[M+K]+ 274.04762 148.9
[M+H-H2O]+ 218.08172 139.1
[M+HCOO]- 280.08266 164.9
[M+CH3COO]- 294.09831 192.9
[M+Na-2H]- 256.05913 146.2
[M]+ 235.08391 145.5
[M]- 235.08501 145.5
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

No patent data available for this compound.