CID 29079

18461-55-7

Structural Information

Molecular Formula
C9H8N2O6
SMILES
CC1=CC(=CC(=C1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O6/c1-5-3-7(10(13)14)4-8(11(15)16)9(5)17-6(2)12/h3-4H,1-2H3
InChIKey
OEMKFZGDLXBFNO-UHFFFAOYSA-N
Compound name
(2-methyl-4,6-dinitrophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

240.03824 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.04552 148.8
[M+Na]+ 263.02746 155.9
[M-H]- 239.03096 153.1
[M+NH4]+ 258.07206 164.4
[M+K]+ 279.00140 147.3
[M+H-H2O]+ 223.03550 151.6
[M+HCOO]- 285.03644 174.2
[M+CH3COO]- 299.05209 181.6
[M+Na-2H]- 261.01291 155.9
[M]+ 240.03769 148.4
[M]- 240.03879 148.4
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