CID 129960928

2-(2-iodo-3-methylphenyl)aceticacid

Structural Information

Molecular Formula
C9H9IO2
SMILES
CC1=C(C(=CC=C1)CC(=O)O)I
InChI
InChI=1S/C9H9IO2/c1-6-3-2-4-7(9(6)10)5-8(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
AKGWZANJKIZPGZ-UHFFFAOYSA-N
Compound name
2-(2-iodo-3-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.96472 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.97200 144.1
[M+Na]+ 298.95394 145.5
[M-H]- 274.95744 139.9
[M+NH4]+ 293.99854 159.2
[M+K]+ 314.92788 149.2
[M+H-H2O]+ 258.96198 135.3
[M+HCOO]- 320.96292 161.4
[M+CH3COO]- 334.97857 186.5
[M+Na-2H]- 296.93939 136.5
[M]+ 275.96417 141.9
[M]- 275.96527 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.