CID 118957120

3-(3-chloro-2-iodophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8ClIO2
SMILES
C1=CC(=C(C(=C1)Cl)I)CCC(=O)O
InChI
InChI=1S/C9H8ClIO2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
GTMBZQIECGZFGL-UHFFFAOYSA-N
Compound name
3-(3-chloro-2-iodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

309.92575 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.93303 147.9
[M+Na]+ 332.91497 150.0
[M-H]- 308.91847 143.5
[M+NH4]+ 327.95957 162.5
[M+K]+ 348.88891 151.8
[M+H-H2O]+ 292.92301 139.9
[M+HCOO]- 354.92395 161.0
[M+CH3COO]- 368.93960 190.1
[M+Na-2H]- 330.90042 140.1
[M]+ 309.92520 147.6
[M]- 309.92630 147.6
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

patents stripe