CID 4243478

1-(1-methyl-1-nitropropyl)-1-nitrocyclohexane

Structural Information

Molecular Formula
C10H18N2O4
SMILES
CCC(C)(C1(CCCCC1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H18N2O4/c1-3-9(2,11(13)14)10(12(15)16)7-5-4-6-8-10/h3-8H2,1-2H3
InChIKey
JGDVBWIUHFZXOF-UHFFFAOYSA-N
Compound name
1-nitro-1-(2-nitrobutan-2-yl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.12666 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13394 152.9
[M+Na]+ 253.11588 155.8
[M-H]- 229.11938 155.4
[M+NH4]+ 248.16048 170.2
[M+K]+ 269.08982 147.5
[M+H-H2O]+ 213.12392 157.3
[M+HCOO]- 275.12486 172.9
[M+CH3COO]- 289.14051 179.2
[M+Na-2H]- 251.10133 162.0
[M]+ 230.12611 146.5
[M]- 230.12721 146.5
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.