CID 116978

3,5-dinitrobenzyl alcohol

Structural Information

Molecular Formula
C7H6N2O5
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CO
InChI
InChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2
InChIKey
GPHYIQCSMDYRGJ-UHFFFAOYSA-N
Compound name
(3,5-dinitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

451
Patents

198.02766 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03494 138.0
[M+Na]+ 221.01688 144.7
[M-H]- 197.02038 140.9
[M+NH4]+ 216.06148 154.5
[M+K]+ 236.99082 135.3
[M+H-H2O]+ 181.02492 141.3
[M+HCOO]- 243.02586 163.3
[M+CH3COO]- 257.04151 170.8
[M+Na-2H]- 219.00233 147.1
[M]+ 198.02711 134.9
[M]- 198.02821 134.9
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