CID 5280501

3-nitroacrylate

Structural Information

Molecular Formula
C3H3NO4
SMILES
C(=C/[N+](=O)[O-])\C(=O)O
InChI
InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+
InChIKey
MBNRADMGBBUWJK-OWOJBTEDSA-N
Compound name
(E)-3-nitroprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

117.00621 Da
Monoisotopic Mass

-0.1
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

literature stripe

Patent stripe

patents stripe