CID 300859

(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol

Structural Information

Molecular Formula
C7H13NO5
SMILES
CC1(OCC(CO1)(CO)[N+](=O)[O-])C
InChI
InChI=1S/C7H13NO5/c1-6(2)12-4-7(3-9,5-13-6)8(10)11/h9H,3-5H2,1-2H3
InChIKey
QELOUXQKMTYFPK-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

191.07938 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.086656 135.9
[M+Na]+ 214.068598 142.2
[M-H]- 190.072104 139.6
[M+NH4]+ 209.113203 155.2
[M+K]+ 230.042538 140.7
[M+H-H2O]+ 174.076640 137.0
[M+HCOO]- 236.077581 155.2
[M+CH3COO]- 250.093231 171.9
[M+Na-2H]- 212.054046 147.2
[M]+ 191.07883142 134.8
[M]- 191.07992858 134.8
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