CID 5710134

53821-72-0

Structural Information

Molecular Formula
C3H3NO4
SMILES
C(=C(\C=O)/[N+](=O)[O-])\O
InChI
InChI=1S/C3H3NO4/c5-1-3(2-6)4(7)8/h1-2,5H/b3-1+
InChIKey
JBBHDCMVSJADCE-HNQUOIGGSA-N
Compound name
(E)-3-hydroxy-2-nitroprop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

117.00621 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.013486 117.5
[M+Na]+ 139.995428 125.2
[M-H]- 115.998934 117.1
[M+NH4]+ 135.040033 138.5
[M+K]+ 155.969368 121.1
[M+H-H2O]+ 100.003470 118.2
[M+HCOO]- 162.004411 142.1
[M+CH3COO]- 176.020061 158.2
[M+Na-2H]- 137.980876 125.3
[M]+ 117.00566142 115.5
[M]- 117.00675858 115.5
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