CID 1517322

4-iodo-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H7IO2
SMILES
CC1=C(C=CC(=C1)C(=O)O)I
InChI
InChI=1S/C8H7IO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey
DKMIWBBIVNNAMG-UHFFFAOYSA-N
Compound name
4-iodo-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

261.94907 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.95635 140.8
[M+Na]+ 284.93829 145.9
[M+NH4]+ 279.98289 144.6
[M+K]+ 300.91223 143.6
[M-H]- 260.94179 135.9
[M+Na-2H]- 282.92374 134.2
[M]+ 261.94852 139.0
[M]- 261.94962 139.0
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

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