CID 50098

12167-18-9

Structural Information

Molecular Formula
C7H6N2O5
SMILES
CC1=C(C(=C(C=C1)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O5/c1-4-2-3-5(10)7(9(13)14)6(4)8(11)12/h2-3,10H,1H3
InChIKey
HIQCTHFRLRVNPP-UHFFFAOYSA-N
Compound name
4-methyl-2,3-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

342
References

233
Patents

198.02766 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03494 137.4
[M+Na]+ 221.01688 145.0
[M-H]- 197.02038 140.6
[M+NH4]+ 216.06148 154.1
[M+K]+ 236.99082 135.6
[M+H-H2O]+ 181.02492 140.9
[M+HCOO]- 243.02586 162.7
[M+CH3COO]- 257.04151 171.9
[M+Na-2H]- 219.00233 146.0
[M]+ 198.02711 134.7
[M]- 198.02821 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