CID 25579

Butyramide, 4,4,4-trinitro-

Structural Information

Molecular Formula
C4H6N4O7
SMILES
C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C4H6N4O7/c5-3(9)1-2-4(6(10)11,7(12)13)8(14)15/h1-2H2,(H2,5,9)
InChIKey
HNLKKBHYPDVWGZ-UHFFFAOYSA-N
Compound name
4,4,4-trinitrobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

222.02365 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03093 178.8
[M+Na]+ 245.01287 186.4
[M-H]- 221.01637 185.2
[M+NH4]+ 240.05747 185.4
[M+K]+ 260.98681 181.4
[M+H-H2O]+ 205.02091 156.6
[M+HCOO]- 267.02185 191.9
[M+CH3COO]- 281.03750 174.2
[M+Na-2H]- 242.99832 175.5
[M]+ 222.02310 169.1
[M]- 222.02420 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe