CID 61233

2,2,2-trinitroethanol

Structural Information

Molecular Formula
C2H3N3O7
SMILES
C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C2H3N3O7/c6-1-2(3(7)8,4(9)10)5(11)12/h6H,1H2
InChIKey
JGAGBYRIJUMEDB-UHFFFAOYSA-N
Compound name
2,2,2-trinitroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

180.9971 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00438 166.2
[M+Na]+ 203.98632 172.1
[M-H]- 179.98982 169.7
[M+NH4]+ 199.03092 171.3
[M+K]+ 219.96026 167.3
[M+H-H2O]+ 163.99436 144.2
[M+HCOO]- 225.99530 182.8
[M+CH3COO]- 240.01095 163.1
[M+Na-2H]- 201.97177 163.3
[M]+ 180.99655 159.4
[M]- 180.99765 159.4
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