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

356
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

literature stripe

Patent stripe

patents stripe