CID 27313

N,n-dimethyl-4,4,4-trinitrobutyramide

Structural Information

Molecular Formula
C6H10N4O7
SMILES
CN(C)C(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H10N4O7/c1-7(2)5(11)3-4-6(8(12)13,9(14)15)10(16)17/h3-4H2,1-2H3
InChIKey
QBXOMBMREGDTEJ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4,4,4-trinitrobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.05495 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06223 161.7
[M+Na]+ 273.04417 167.3
[M+NH4]+ 268.08877 170.7
[M+K]+ 289.01811 177.7
[M-H]- 249.04767 158.3
[M+Na-2H]- 271.02962 160.1
[M]+ 250.05440 163.9
[M]- 250.05550 163.9
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.