CID 52752

Bis(2-nitrobutoxy)methane

Structural Information

Molecular Formula
C9H18N2O6
SMILES
CCC(COCOCC(CC)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H18N2O6/c1-3-8(10(12)13)5-16-7-17-6-9(4-2)11(14)15/h8-9H,3-7H2,1-2H3
InChIKey
KSNPMKJOCFCJIA-UHFFFAOYSA-N
Compound name
2-nitro-1-(2-nitrobutoxymethoxy)butane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.11649 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12377 177.3
[M+Na]+ 273.10571 184.9
[M-H]- 249.10921 176.7
[M+NH4]+ 268.15031 183.9
[M+K]+ 289.07965 180.1
[M+H-H2O]+ 233.11375 165.0
[M+HCOO]- 295.11469 189.7
[M+CH3COO]- 309.13034 185.3
[M+Na-2H]- 271.09116 172.7
[M]+ 250.11594 173.0
[M]- 250.11704 173.0
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

patents stripe