CID 19261771

3-iodo-5-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
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

No literature data available for this compound.

Patent stripe

patents stripe