CID 68131

3,5-dinitro-o-cresol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

383
Patents

198.02766 Da
Monoisotopic Mass

1.4
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