CID 12562

Dinitromethyl benzoate

Structural Information

Molecular Formula
C8H6N2O6
SMILES
C1=CC=C(C=C1)C(=O)OC([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6/c11-7(6-4-2-1-3-5-6)16-8(9(12)13)10(14)15/h1-5,8H
InChIKey
GZSYUSWRSRHPNY-UHFFFAOYSA-N
Compound name
dinitromethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

226.02258 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02986 145.4
[M+Na]+ 249.01180 149.9
[M-H]- 225.01530 148.8
[M+NH4]+ 244.05640 160.5
[M+K]+ 264.98574 142.0
[M+H-H2O]+ 209.01984 147.8
[M+HCOO]- 271.02078 170.2
[M+CH3COO]- 285.03643 176.0
[M+Na-2H]- 246.99725 153.4
[M]+ 226.02203 142.8
[M]- 226.02313 142.8
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

patents stripe