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]+ 236.091736 145.1
[M+Na]+ 258.073678 152.8
[M-H]- 234.077184 149.8
[M+NH4]+ 253.118283 156.1
[M+K]+ 274.047618 148.9
[M+H-H2O]+ 218.081720 139.1
[M+HCOO]- 280.082661 164.9
[M+CH3COO]- 294.098311 192.9
[M+Na-2H]- 256.059126 146.2
[M]+ 235.08391142 145.5
[M]- 235.08500858 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.