CID 263680

3,5-dinitro-benzoic acid cyclopropylmethyl ester

Structural Information

Molecular Formula
C11H10N2O6
SMILES
C1CC1COC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O6/c14-11(19-6-7-1-2-7)8-3-9(12(15)16)5-10(4-8)13(17)18/h3-5,7H,1-2,6H2
InChIKey
KUHLYUCDGNMGTP-UHFFFAOYSA-N
Compound name
cyclopropylmethyl 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0539 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06118 148.3
[M+Na]+ 289.04312 155.2
[M-H]- 265.04662 155.6
[M+NH4]+ 284.08772 158.0
[M+K]+ 305.01706 144.6
[M+H-H2O]+ 249.05116 150.3
[M+HCOO]- 311.05210 173.3
[M+CH3COO]- 325.06775 188.3
[M+Na-2H]- 287.02857 156.0
[M]+ 266.05335 149.1
[M]- 266.05445 149.1
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.