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 184.8
[M+Na]+ 273.04417 193.4
[M-H]- 249.04767 192.8
[M+NH4]+ 268.08877 195.5
[M+K]+ 289.01811 190.1
[M+H-H2O]+ 233.05221 164.4
[M+HCOO]- 295.05315 197.0
[M+CH3COO]- 309.06880 183.3
[M+Na-2H]- 271.02962 182.3
[M]+ 250.05440 176.8
[M]- 250.05550 176.8
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.