CID 519661

Chlorotrinitromethane

Structural Information

Molecular Formula
CClN3O6
SMILES
C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])Cl
InChI
InChI=1S/CClN3O6/c2-1(3(6)7,4(8)9)5(10)11
InChIKey
GNZCDDDPGSFZFG-UHFFFAOYSA-N
Compound name
chloro(trinitro)methane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

184.94756 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.95484 163.9
[M+Na]+ 207.93678 171.7
[M-H]- 183.94028 168.2
[M+NH4]+ 202.98138 171.1
[M+K]+ 223.91072 167.2
[M+H-H2O]+ 167.94482 143.7
[M+HCOO]- 229.94576 182.8
[M+CH3COO]- 243.96141 165.1
[M+Na-2H]- 205.92223 162.9
[M]+ 184.94701 160.9
[M]- 184.94811 160.9
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