CID 44083

62522-68-3

Structural Information

Molecular Formula
C10H7ClN2O7
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC(=O)CCl
InChI
InChI=1S/C10H7ClN2O7/c11-4-9(14)5-20-10(15)6-1-7(12(16)17)3-8(2-6)13(18)19/h1-3H,4-5H2
InChIKey
AJVICMKCQIYYBC-UHFFFAOYSA-N
Compound name
(3-chloro-2-oxopropyl) 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.99417 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00145 162.4
[M+Na]+ 324.98339 168.0
[M-H]- 300.98689 165.7
[M+NH4]+ 320.02799 173.8
[M+K]+ 340.95733 158.2
[M+H-H2O]+ 284.99143 165.9
[M+HCOO]- 346.99237 182.5
[M+CH3COO]- 361.00802 188.7
[M+Na-2H]- 322.96884 168.0
[M]+ 301.99362 164.0
[M]- 301.99472 164.0
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

No patent data available for this compound.