CID 347528

2,4-dinitrophenyl propanoate

Structural Information

Molecular Formula
C9H8N2O6
SMILES
CCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O6/c1-2-9(12)17-8-4-3-6(10(13)14)5-7(8)11(15)16/h3-5H,2H2,1H3
InChIKey
KGLNAPITCOBCCV-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

240.03824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.04552 149.7
[M+Na]+ 263.02746 155.9
[M-H]- 239.03096 153.6
[M+NH4]+ 258.07206 164.9
[M+K]+ 279.00140 147.3
[M+H-H2O]+ 223.03550 152.3
[M+HCOO]- 285.03644 175.1
[M+CH3COO]- 299.05209 180.5
[M+Na-2H]- 261.01291 157.3
[M]+ 240.03769 148.9
[M]- 240.03879 148.9
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