CID 136385

2,2-dinitropropane

Structural Information

Molecular Formula
C3H6N2O4
SMILES
CC(C)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H6N2O4/c1-3(2,4(6)7)5(8)9/h1-2H3
InChIKey
DHPRWWYQIUXCQM-UHFFFAOYSA-N
Compound name
2,2-dinitropropane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

401
Patents

134.03276 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.04004 124.0
[M+Na]+ 157.02198 131.3
[M-H]- 133.02548 125.2
[M+NH4]+ 152.06658 143.9
[M+K]+ 172.99592 124.4
[M+H-H2O]+ 117.03002 129.4
[M+HCOO]- 179.03096 149.2
[M+CH3COO]- 193.04661 162.3
[M+Na-2H]- 155.00743 135.4
[M]+ 134.03221 121.3
[M]- 134.03331 121.3
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.