CID 25605

Butyramide, n-methyl-4,4,4-trinitro-

Structural Information

Molecular Formula
C5H8N4O7
SMILES
CNC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C5H8N4O7/c1-6-4(10)2-3-5(7(11)12,8(13)14)9(15)16/h2-3H2,1H3,(H,6,10)
InChIKey
BWCADZWTQWOAKT-UHFFFAOYSA-N
Compound name
N-methyl-4,4,4-trinitrobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.03929 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04657 185.5
[M+Na]+ 259.02851 193.1
[M-H]- 235.03201 192.1
[M+NH4]+ 254.07311 193.0
[M+K]+ 275.00245 188.7
[M+H-H2O]+ 219.03655 163.6
[M+HCOO]- 281.03749 198.9
[M+CH3COO]- 295.05314 177.2
[M+Na-2H]- 257.01396 181.8
[M]+ 236.03874 176.4
[M]- 236.03984 176.4
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.