CID 27272

4,4,4-trinitrobutyric acid isopropyl ester

Structural Information

Molecular Formula
C7H11N3O8
SMILES
CC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H11N3O8/c1-5(2)18-6(11)3-4-7(8(12)13,9(14)15)10(16)17/h5H,3-4H2,1-2H3
InChIKey
WWJLKJKDXJKRBI-UHFFFAOYSA-N
Compound name
propan-2-yl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.05463 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.06191 175.7
[M+Na]+ 288.04385 182.1
[M-H]- 264.04735 181.9
[M+NH4]+ 283.08845 186.1
[M+K]+ 304.01779 180.2
[M+H-H2O]+ 248.05189 155.4
[M+HCOO]- 310.05283 187.8
[M+CH3COO]- 324.06848 181.0
[M+Na-2H]- 286.02930 173.2
[M]+ 265.05408 168.7
[M]- 265.05518 168.7
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.