CID 548743

2-iodo-5-oxo-4-oxa-tricyclo(4.2.1.0(3,7))nonane-9-carboxylic acid

Structural Information

Molecular Formula
C9H9IO4
SMILES
C1C2C3C(C1C(C2OC3=O)I)C(=O)O
InChI
InChI=1S/C9H9IO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12)
InChIKey
NHGLFZIQXAGSGN-UHFFFAOYSA-N
Compound name
2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

307.95456 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.96184 142.4
[M+Na]+ 330.94378 144.4
[M-H]- 306.94728 139.0
[M+NH4]+ 325.98838 162.9
[M+K]+ 346.91772 149.0
[M+H-H2O]+ 290.95182 137.8
[M+HCOO]- 352.95276 155.7
[M+CH3COO]- 366.96841 192.3
[M+Na-2H]- 328.92923 132.8
[M]+ 307.95401 141.9
[M]- 307.95511 141.9
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