CID 21126

4,4,4-trinitrobutanoic acid

Structural Information

Molecular Formula
C4H5N3O8
SMILES
C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C4H5N3O8/c8-3(9)1-2-4(5(10)11,6(12)13)7(14)15/h1-2H2,(H,8,9)
InChIKey
ALYGFHXDFBTXMD-UHFFFAOYSA-N
Compound name
4,4,4-trinitrobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

17
Patents

223.00766 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.01494 168.3
[M+Na]+ 245.99688 174.0
[M-H]- 222.00038 173.6
[M+NH4]+ 241.04148 175.4
[M+K]+ 261.97082 170.4
[M+H-H2O]+ 206.00492 146.8
[M+HCOO]- 268.00586 182.3
[M+CH3COO]- 282.02151 169.9
[M+Na-2H]- 243.98233 165.6
[M]+ 223.00711 160.7
[M]- 223.00821 160.7
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