CID 24768537

(2r)-2-benzyl-3-nitropropanoic acid

Structural Information

Molecular Formula
C10H11NO4
SMILES
C1=CC=C(C=C1)C[C@H](C[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
InChIKey
GCXOTBPCUQHSAO-SECBINFHSA-N
Compound name
(2R)-2-benzyl-3-nitropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

209.0688 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 143.8
[M+Na]+ 232.05802 148.8
[M-H]- 208.06152 145.8
[M+NH4]+ 227.10262 160.6
[M+K]+ 248.03196 143.4
[M+H-H2O]+ 192.06606 142.3
[M+HCOO]- 254.06700 166.4
[M+CH3COO]- 268.08265 177.4
[M+Na-2H]- 230.04347 149.4
[M]+ 209.06825 141.9
[M]- 209.06935 141.9
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

patents stripe