CID 22085

Ethyl bis(2,4-dinitrophenyl)acetate

Structural Information

Molecular Formula
C16H12N4O10
SMILES
CCOC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3
InChIKey
CMVIALRRHVVWIW-UHFFFAOYSA-N
Compound name
ethyl 2,2-bis(2,4-dinitrophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

220
Patents

420.05533 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.06261 195.6
[M+Na]+ 443.04455 202.7
[M-H]- 419.04805 202.6
[M+NH4]+ 438.08915 206.9
[M+K]+ 459.01849 199.8
[M+H-H2O]+ 403.05259 173.5
[M+HCOO]- 465.05353 210.3
[M+CH3COO]- 479.06918 205.6
[M+Na-2H]- 441.03000 193.3
[M]+ 420.05478 183.6
[M]- 420.05588 183.6
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