CID 70194

2,2-dinitropropanol

Structural Information

Molecular Formula
C3H6N2O5
SMILES
CC(CO)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H6N2O5/c1-3(2-6,4(7)8)5(9)10/h6H,2H2,1H3
InChIKey
IPLRZPREFHIGIB-UHFFFAOYSA-N
Compound name
2,2-dinitropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

194
Patents

150.02766 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03494 126.4
[M+Na]+ 173.01688 133.0
[M-H]- 149.02038 126.1
[M+NH4]+ 168.06148 157.4
[M+K]+ 188.99082 125.5
[M+H-H2O]+ 133.02492 131.6
[M+HCOO]- 195.02586 173.6
[M+CH3COO]- 209.04151 161.3
[M+Na-2H]- 171.00233 137.7
[M]+ 150.02711 123.1
[M]- 150.02821 123.1
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