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]+ 135.040036 125.5
[M+Na]+ 157.021978 132.0
[M-H]- 133.025484 126.3
[M+NH4]+ 152.066583 145.2
[M+K]+ 172.995918 125.2
[M+H-H2O]+ 117.030020 130.1
[M+HCOO]- 179.030961 151.1
[M+CH3COO]- 193.046611 163.0
[M+Na-2H]- 155.007426 134.1
[M]+ 134.03221142 122.6
[M]- 134.03330858 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

literature stripe

Patent stripe

patents stripe