CID 11817

2,4,6-trinitroanisole

Structural Information

Molecular Formula
C7H5N3O7
SMILES
COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3
InChIKey
FMXDVBRYDYFVGS-UHFFFAOYSA-N
Compound name
2-methoxy-1,3,5-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

438
Patents

243.01276 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.02004 151.7
[M+Na]+ 266.00198 179.9
[M-H]- 242.00548 174.2
[M+NH4]+ 261.04658 178.3
[M+K]+ 281.97592 145.2
[M+H-H2O]+ 226.01002 157.9
[M+HCOO]- 288.01096 192.8
[M+CH3COO]- 302.02661 179.1
[M+Na-2H]- 263.98743 161.3
[M]+ 243.01221 164.5
[M]- 243.01331 164.5
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