CID 31337

Tris(hydroxymethyl)nitromethane

Structural Information

Molecular Formula
C4H9NO5
SMILES
C(C(CO)(CO)[N+](=O)[O-])O
InChI
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
InChIKey
OLQJQHSAWMFDJE-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2-nitropropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

3579
Patents

151.04807 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.055346 126.9
[M+Na]+ 174.037288 133.2
[M-H]- 150.040794 123.5
[M+NH4]+ 169.081893 145.3
[M+K]+ 190.011228 128.5
[M+H-H2O]+ 134.045330 127.9
[M+HCOO]- 196.046271 147.4
[M+CH3COO]- 210.061921 160.1
[M+Na-2H]- 172.022736 135.8
[M]+ 151.04752142 124.4
[M]- 151.04861858 124.4
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