CID 6480

2-methyl-2-nitro-1,3-propanediol

Structural Information

Molecular Formula
C4H9NO4
SMILES
CC(CO)(CO)[N+](=O)[O-]
InChI
InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
InChIKey
LOTYADDQWWVBDJ-UHFFFAOYSA-N
Compound name
2-methyl-2-nitropropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

815
Patents

135.05316 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.060436 124.2
[M+Na]+ 158.042378 131.1
[M-H]- 134.045884 122.3
[M+NH4]+ 153.086983 144.1
[M+K]+ 174.016318 126.9
[M+H-H2O]+ 118.050420 125.4
[M+HCOO]- 180.051361 146.0
[M+CH3COO]- 194.067011 160.7
[M+Na-2H]- 156.027826 133.4
[M]+ 135.05261142 122.3
[M]- 135.05370858 122.3
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