CID 56277

91634-08-1

Structural Information

Molecular Formula
C10H8I2O3
SMILES
C=CCOC1=C(C=C(C=C1I)C(=O)O)I
InChI
InChI=1S/C10H8I2O3/c1-2-3-15-9-7(11)4-6(10(13)14)5-8(9)12/h2,4-5H,1,3H2,(H,13,14)
InChIKey
VILIAHQDNNOZJA-UHFFFAOYSA-N
Compound name
3,5-diiodo-4-prop-2-enoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

429.8563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.86358 159.6
[M+Na]+ 452.84552 153.5
[M-H]- 428.84902 150.5
[M+NH4]+ 447.89012 167.1
[M+K]+ 468.81946 162.8
[M+H-H2O]+ 412.85356 148.0
[M+HCOO]- 474.85450 170.1
[M+CH3COO]- 488.87015 207.9
[M+Na-2H]- 450.83097 144.8
[M]+ 429.85575 156.3
[M]- 429.85685 156.3
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