CID 458213

4-iodosalicylic acid, acetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

305.9389 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.94618 150.4
[M+Na]+ 328.92812 151.6
[M-H]- 304.93162 146.3
[M+NH4]+ 323.97272 164.1
[M+K]+ 344.90206 156.3
[M+H-H2O]+ 288.93616 141.2
[M+HCOO]- 350.93710 167.3
[M+CH3COO]- 364.95275 189.9
[M+Na-2H]- 326.91357 141.5
[M]+ 305.93835 149.5
[M]- 305.93945 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

No literature data available for this compound.

Patent stripe

patents stripe