CID 14120503

(2r)-5-nitropentan-2-ol

Structural Information

Molecular Formula
C5H11NO3
SMILES
C[C@H](CCC[N+](=O)[O-])O
InChI
InChI=1S/C5H11NO3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3/t5-/m1/s1
InChIKey
RITXFFWHWOKLTO-RXMQYKEDSA-N
Compound name
(2R)-5-nitropentan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

133.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.081176 127.0
[M+Na]+ 156.063118 133.3
[M-H]- 132.066624 126.1
[M+NH4]+ 151.107723 147.6
[M+K]+ 172.037058 129.5
[M+H-H2O]+ 116.071160 127.4
[M+HCOO]- 178.072101 150.3
[M+CH3COO]- 192.087751 165.2
[M+Na-2H]- 154.048566 133.6
[M]+ 133.07335142 125.8
[M]- 133.07444858 125.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe