CID 10602

Trinitromethane

Structural Information

Molecular Formula
CHN3O6
SMILES
C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H
InChIKey
LZGVDNRJCGPNDS-UHFFFAOYSA-N
Compound name
trinitromethane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

1120
Patents

150.98654 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.99382 159.2
[M+Na]+ 173.97576 167.2
[M-H]- 149.97926 161.8
[M+NH4]+ 169.02036 165.8
[M+K]+ 189.94970 161.5
[M+H-H2O]+ 133.98380 140.5
[M+HCOO]- 195.98474 175.0
[M+CH3COO]- 210.00039 162.0
[M+Na-2H]- 171.96121 158.5
[M]+ 150.98599 153.3
[M]- 150.98709 153.3
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