CID 96534

3,6-dimethyl-2,4-dinitrophenol

Structural Information

Molecular Formula
C8H8N2O5
SMILES
CC1=CC(=C(C(=C1O)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O5/c1-4-3-6(9(12)13)5(2)7(8(4)11)10(14)15/h3,11H,1-2H3
InChIKey
RROXWBBJMPCPHD-UHFFFAOYSA-N
Compound name
3,6-dimethyl-2,4-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

212.04332 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05060 141.6
[M+Na]+ 235.03254 149.7
[M-H]- 211.03604 145.0
[M+NH4]+ 230.07714 158.1
[M+K]+ 251.00648 140.1
[M+H-H2O]+ 195.04058 145.2
[M+HCOO]- 257.04152 166.5
[M+CH3COO]- 271.05717 176.0
[M+Na-2H]- 233.01799 149.1
[M]+ 212.04277 139.6
[M]- 212.04387 139.6
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