CID 621640

3-iodo-4-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1034
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 139.1
[M+Na]+ 284.93829 140.9
[M-H]- 260.94179 135.1
[M+NH4]+ 279.98289 154.8
[M+K]+ 300.91223 144.9
[M+H-H2O]+ 244.94633 130.5
[M+HCOO]- 306.94727 156.8
[M+CH3COO]- 320.96292 183.7
[M+Na-2H]- 282.92374 132.1
[M]+ 261.94852 136.6
[M]- 261.94962 136.6
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