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]+ 241.045516 148.8
[M+Na]+ 263.027458 155.9
[M-H]- 239.030964 153.1
[M+NH4]+ 258.072063 164.4
[M+K]+ 279.001398 147.3
[M+H-H2O]+ 223.035500 151.6
[M+HCOO]- 285.036441 174.2
[M+CH3COO]- 299.052091 181.6
[M+Na-2H]- 261.012906 155.9
[M]+ 240.03769142 148.4
[M]- 240.03878858 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