CID 11688

1,1,1-trinitroethane

Structural Information

Molecular Formula
C2H3N3O6
SMILES
CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C2H3N3O6/c1-2(3(6)7,4(8)9)5(10)11/h1H3
InChIKey
HSYGKEBJFKQOLE-UHFFFAOYSA-N
Compound name
1,1,1-trinitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

165.00218 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.00946 164.0
[M+Na]+ 187.99140 171.4
[M-H]- 163.99490 167.5
[M+NH4]+ 183.03600 170.6
[M+K]+ 203.96534 166.7
[M+H-H2O]+ 147.99944 143.1
[M+HCOO]- 210.00038 182.4
[M+CH3COO]- 224.01603 164.2
[M+Na-2H]- 185.97685 162.4
[M]+ 165.00163 158.9
[M]- 165.00273 158.9
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