CID 560257

1-iodo-3-nitropropane

Structural Information

Molecular Formula
C3H6INO2
SMILES
C(C[N+](=O)[O-])CI
InChI
InChI=1S/C3H6INO2/c4-2-1-3-5(6)7/h1-3H2
InChIKey
UTSDWNXMKBEJCR-UHFFFAOYSA-N
Compound name
1-iodo-3-nitropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

214.94434 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.95162 135.1
[M+Na]+ 237.93356 135.7
[M-H]- 213.93706 129.2
[M+NH4]+ 232.97816 152.3
[M+K]+ 253.90750 137.9
[M+H-H2O]+ 197.94160 131.5
[M+HCOO]- 259.94254 155.6
[M+CH3COO]- 273.95819 172.0
[M+Na-2H]- 235.91901 130.9
[M]+ 214.94379 131.9
[M]- 214.94489 131.9
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