CID 73923

2-(acetyloxy)-5-iodobenzoic acid

Structural Information

Molecular Formula
C9H7IO4
SMILES
CC(=O)OC1=C(C=C(C=C1)I)C(=O)O
InChI
InChI=1S/C9H7IO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
WZHXVERXLFPQCU-UHFFFAOYSA-N
Compound name
2-acetyloxy-5-iodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

305.9389 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.946176 150.4
[M+Na]+ 328.928118 151.6
[M-H]- 304.931624 146.3
[M+NH4]+ 323.972723 164.1
[M+K]+ 344.902058 156.3
[M+H-H2O]+ 288.936160 141.2
[M+HCOO]- 350.937101 167.3
[M+CH3COO]- 364.952751 189.9
[M+Na-2H]- 326.913566 141.5
[M]+ 305.93835142 149.5
[M]- 305.93944858 149.5
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