CID 22132

Methyl 4,4,4-trinitrobutyrate

Structural Information

Molecular Formula
C5H7N3O8
SMILES
COC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C5H7N3O8/c1-16-4(9)2-3-5(6(10)11,7(12)13)8(14)15/h2-3H2,1H3
InChIKey
TYMXYABGSSSAQV-UHFFFAOYSA-N
Compound name
methyl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

237.02332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03060 170.9
[M+Na]+ 260.01254 177.4
[M-H]- 236.01604 176.5
[M+NH4]+ 255.05714 180.1
[M+K]+ 275.98648 174.1
[M+H-H2O]+ 220.02058 150.4
[M+HCOO]- 282.02152 186.1
[M+CH3COO]- 296.03717 175.0
[M+Na-2H]- 257.99799 168.6
[M]+ 237.02277 164.3
[M]- 237.02387 164.3
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