CID 369181

Nsc640887

Structural Information

Molecular Formula
C13H14INO
SMILES
CC1(COC(=N1)C23C4C5C2C6C3C4C56I)C
InChI
InChI=1S/C13H14INO/c1-11(2)3-16-10(15-11)12-4-7-5(12)9-6(12)8(4)13(7,9)14/h4-9H,3H2,1-2H3
InChIKey
XELFLHGSUCKBSJ-UHFFFAOYSA-N
Compound name
2-(4-iodocuban-1-yl)-4,4-dimethyl-5H-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.01202 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.01930 198.9
[M+Na]+ 350.00124 198.4
[M-H]- 326.00474 202.0
[M+NH4]+ 345.04584 194.8
[M+K]+ 365.97518 203.0
[M+H-H2O]+ 310.00928 188.8
[M+HCOO]- 372.01022 199.7
[M+CH3COO]- 386.02587 262.8
[M+Na-2H]- 347.98669 191.4
[M]+ 327.01147 217.3
[M]- 327.01257 217.3
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

No patent data available for this compound.