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]+ 251.062226 184.8
[M+Na]+ 273.044168 193.4
[M-H]- 249.047674 192.8
[M+NH4]+ 268.088773 195.5
[M+K]+ 289.018108 190.1
[M+H-H2O]+ 233.052210 164.4
[M+HCOO]- 295.053151 197.0
[M+CH3COO]- 309.068801 183.3
[M+Na-2H]- 271.029616 182.3
[M]+ 250.05440142 176.8
[M]- 250.05549858 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.