CID 10800

2-methyl-4,6-dinitrophenol

Structural Information

Molecular Formula
C7H6N2O5
SMILES
CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
InChIKey
ZXVONLUNISGICL-UHFFFAOYSA-N
Compound name
2-methyl-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

328
References

75439
Patents

198.02766 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.034936 137.4
[M+Na]+ 221.016878 145.0
[M-H]- 197.020384 140.6
[M+NH4]+ 216.061483 154.1
[M+K]+ 236.990818 135.6
[M+H-H2O]+ 181.024920 140.9
[M+HCOO]- 243.025861 162.7
[M+CH3COO]- 257.041511 171.9
[M+Na-2H]- 219.002326 146.0
[M]+ 198.02711142 134.7
[M]- 198.02820858 134.7
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

patents stripe