CID 25603

Butyric acid, 4,4,4-trinitro-, 2,2,2-trinitroethyl ester

Structural Information

Molecular Formula
C6H6N6O14
SMILES
C(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H6N6O14/c13-4(1-2-5(7(14)15,8(16)17)9(18)19)26-3-6(10(20)21,11(22)23)12(24)25/h1-3H2
InChIKey
IAVWMTSJZOZYCU-UHFFFAOYSA-N
Compound name
2,2,2-trinitroethyl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

385.9942 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.00148 197.5
[M+Na]+ 408.98342 198.2
[M-H]- 384.98692 197.6
[M+NH4]+ 404.02802 198.3
[M+K]+ 424.95736 199.6
[M+H-H2O]+ 368.99146 198.5
[M+HCOO]- 430.99240 200.2
[M+CH3COO]- 445.00805 195.5
[M+Na-2H]- 406.96887 203.6
[M]+ 385.99365 198.6
[M]- 385.99475 198.6
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