CID 77156

5-methyl-2,4-dinitroanisole

Structural Information

Molecular Formula
C8H8N2O5
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C8H8N2O5/c1-5-3-8(15-2)7(10(13)14)4-6(5)9(11)12/h3-4H,1-2H3
InChIKey
XLPFUGPSJUAQSY-UHFFFAOYSA-N
Compound name
1-methoxy-5-methyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

35
Patents

212.04332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.050596 142.9
[M+Na]+ 235.032538 150.5
[M-H]- 211.036044 147.3
[M+NH4]+ 230.077143 159.8
[M+K]+ 251.006478 141.8
[M+H-H2O]+ 195.040580 146.0
[M+HCOO]- 257.041521 169.2
[M+CH3COO]- 271.057171 177.8
[M+Na-2H]- 233.017986 151.3
[M]+ 212.04277142 142.3
[M]- 212.04386858 142.3
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