CID 51059982

3-(2-iodophenyl)butanoic acid

Structural Information

Molecular Formula
C10H11IO2
SMILES
CC(CC(=O)O)C1=CC=CC=C1I
InChI
InChI=1S/C10H11IO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
BGYLABALGVZIFC-UHFFFAOYSA-N
Compound name
3-(2-iodophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.98038 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.98766 150.2
[M+Na]+ 312.96960 150.0
[M-H]- 288.97310 145.5
[M+NH4]+ 308.01420 164.3
[M+K]+ 328.94354 153.8
[M+H-H2O]+ 272.97764 140.9
[M+HCOO]- 334.97858 166.1
[M+CH3COO]- 348.99423 189.1
[M+Na-2H]- 310.95505 141.4
[M]+ 289.97983 147.2
[M]- 289.98093 147.2
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

No patent data available for this compound.