CID 33130

Phenol, 2-methyldinitro-, sodium salt

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
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 137.8
[M+Na]+ 221.01688 143.4
[M-H]- 197.02038 140.3
[M+NH4]+ 216.06148 153.8
[M+K]+ 236.99082 134.4
[M+H-H2O]+ 181.02492 140.9
[M+HCOO]- 243.02586 162.2
[M+CH3COO]- 257.04151 170.4
[M+Na-2H]- 219.00233 146.3
[M]+ 198.02711 133.7
[M]- 198.02821 133.7
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