CID 80560

1,3-diiodoacetone

Structural Information

Molecular Formula
C3H4I2O
SMILES
C(C(=O)CI)I
InChI
InChI=1S/C3H4I2O/c4-1-3(6)2-5/h1-2H2
InChIKey
OKARNAREDZHGLR-UHFFFAOYSA-N
Compound name
1,3-diiodopropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

309.83517 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.84245 127.8
[M+Na]+ 332.82439 121.4
[M-H]- 308.82789 117.4
[M+NH4]+ 327.86899 139.6
[M+K]+ 348.79833 133.0
[M+H-H2O]+ 292.83243 117.9
[M+HCOO]- 354.83337 140.0
[M+CH3COO]- 368.84902 192.0
[M+Na-2H]- 330.80984 116.4
[M]+ 309.83462 123.8
[M]- 309.83572 123.8
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