CID 3013916

2,3,6-trinitrophenol

Structural Information

Molecular Formula
C6H3N3O7
SMILES
C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H
InChIKey
UPOHJPYGIYINKG-UHFFFAOYSA-N
Compound name
2,3,6-trinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

238
Patents

228.9971 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.004376 145.7
[M+Na]+ 251.986318 151.4
[M-H]- 227.989824 172.1
[M+NH4]+ 247.030923 174.4
[M+K]+ 267.960258 138.5
[M+H-H2O]+ 211.994360 152.2
[M+HCOO]- 273.995301 189.8
[M+CH3COO]- 288.010951 173.4
[M+Na-2H]- 249.971766 155.5
[M]+ 228.99655142 161.6
[M]- 228.99764858 161.6
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