CID 702695

3-(5-nitro-2-furyl)acrylic acid

Structural Information

Molecular Formula
C7H5NO5
SMILES
C1=C(OC(=C1)[N+](=O)[O-])/C=C/C(=O)O
InChI
InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+
InChIKey
LWOWNIPZHGWKNR-DUXPYHPUSA-N
Compound name
(E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

32
References

41
Patents

183.01677 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02405 134.6
[M+Na]+ 206.00599 142.2
[M-H]- 182.00949 138.0
[M+NH4]+ 201.05059 153.2
[M+K]+ 221.97993 137.8
[M+H-H2O]+ 166.01403 134.2
[M+HCOO]- 228.01497 159.3
[M+CH3COO]- 242.03062 169.2
[M+Na-2H]- 203.99144 141.6
[M]+ 183.01622 134.4
[M]- 183.01732 134.4
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