CID 11757

1,1-dinitropropane

Structural Information

Molecular Formula
C3H6N2O4
SMILES
CCC([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3
InChIKey
DFHLCCWFLMSKJI-UHFFFAOYSA-N
Compound name
1,1-dinitropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

103
Patents

134.03276 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.04004 125.5
[M+Na]+ 157.02198 132.0
[M-H]- 133.02548 126.3
[M+NH4]+ 152.06658 145.2
[M+K]+ 172.99592 125.2
[M+H-H2O]+ 117.03002 130.1
[M+HCOO]- 179.03096 151.1
[M+CH3COO]- 193.04661 163.0
[M+Na-2H]- 155.00743 134.1
[M]+ 134.03221 122.6
[M]- 134.03331 122.6
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.