CID 16598

Dtxsid40944434

Structural Information

Molecular Formula
C14H17ClN2O6
SMILES
CCC(C)C(CC)(C(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C14H17ClN2O6/c1-4-9(3)14(15,5-2)13(18)23-12-7-6-10(16(19)20)8-11(12)17(21)22/h6-9H,4-5H2,1-3H3
InChIKey
ORVMNJUUJWSZDQ-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) 2-chloro-2-ethyl-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0775 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08478 177.8
[M+Na]+ 367.06672 182.1
[M-H]- 343.07022 180.8
[M+NH4]+ 362.11132 188.5
[M+K]+ 383.04066 172.1
[M+H-H2O]+ 327.07476 181.5
[M+HCOO]- 389.07570 196.9
[M+CH3COO]- 403.09135 199.5
[M+Na-2H]- 365.05217 183.0
[M]+ 344.07695 179.7
[M]- 344.07805 179.7
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.