CID 369180

Methyl 4-iodocubane-1-carboxylate

Structural Information

Molecular Formula
C10H9IO2
SMILES
COC(=O)C12C3C4C1C5C2C3C45I
InChI
InChI=1S/C10H9IO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,1H3
InChIKey
YAHYLPAQBZZHKI-UHFFFAOYSA-N
Compound name
methyl 4-iodocubane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

287.96472 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.97200 200.6
[M+Na]+ 310.95394 199.5
[M-H]- 286.95744 202.7
[M+NH4]+ 305.99854 196.2
[M+K]+ 326.92788 204.9
[M+H-H2O]+ 270.96198 189.2
[M+HCOO]- 332.96292 201.4
[M+CH3COO]- 346.97857 261.2
[M+Na-2H]- 308.93939 192.8
[M]+ 287.96417 218.8
[M]- 287.96527 218.8
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