CID 3870220

3-iodophenylacetic acid

Structural Information

Molecular Formula
C8H7IO2
SMILES
C1=CC(=CC(=C1)I)CC(=O)O
InChI
InChI=1S/C8H7IO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
MRSWWBAFGGGWRH-UHFFFAOYSA-N
Compound name
2-(3-iodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

339
Patents

261.94907 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.95635 140.7
[M+Na]+ 284.93829 141.6
[M-H]- 260.94179 136.3
[M+NH4]+ 279.98289 156.0
[M+K]+ 300.91223 145.5
[M+H-H2O]+ 244.94633 131.8
[M+HCOO]- 306.94727 158.3
[M+CH3COO]- 320.96292 182.6
[M+Na-2H]- 282.92374 134.2
[M]+ 261.94852 137.7
[M]- 261.94962 137.7
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