CID 120574

2-nitropropane-1,3-diol

Structural Information

Molecular Formula
C3H7NO4
SMILES
C(C(CO)[N+](=O)[O-])O
InChI
InChI=1S/C3H7NO4/c5-1-3(2-6)4(7)8/h3,5-6H,1-2H2
InChIKey
YTIXGBHAPNMOKU-UHFFFAOYSA-N
Compound name
2-nitropropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

366
Patents

121.037506 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.04478 120.2
[M+Na]+ 144.02672 126.8
[M-H]- 120.03023 118.2
[M+NH4]+ 139.07133 140.4
[M+K]+ 160.00066 123.0
[M+H-H2O]+ 104.03477 120.9
[M+HCOO]- 166.03571 142.9
[M+CH3COO]- 180.05136 158.3
[M+Na-2H]- 142.01217 127.5
[M]+ 121.03696 117.7
[M]- 121.03805 117.7
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