CID 17753867

2-benzyl-3-iodopropanoic acid

Structural Information

Molecular Formula
C10H11IO2
SMILES
C1=CC=C(C=C1)C[C@@H](CI)C(=O)O
InChI
InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKey
CRYXPGIJLMKFPX-VIFPVBQESA-N
Compound name
(2R)-2-benzyl-3-iodopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

289.98038 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.987656 151.7
[M+Na]+ 312.969598 150.6
[M-H]- 288.973104 146.6
[M+NH4]+ 308.014203 165.5
[M+K]+ 328.943538 154.4
[M+H-H2O]+ 272.977640 142.2
[M+HCOO]- 334.978581 167.6
[M+CH3COO]- 348.994231 188.0
[M+Na-2H]- 310.955046 143.4
[M]+ 289.97983142 148.4
[M]- 289.98092858 148.4
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