CID 6006216

3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid

Structural Information

Molecular Formula
C16H15NO5
SMILES
CCC/C(=C/C1=CC=C(O1)C2=CC(=CC=C2)C(=O)O)/[N+](=O)[O-]
InChI
InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
InChIKey
IRHZCQDCMUWUKV-RAXLEYEMSA-N
Compound name
3-[5-[(Z)-2-nitropent-1-enyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.09503 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.102306 170.2
[M+Na]+ 324.084248 175.4
[M-H]- 300.087754 176.3
[M+NH4]+ 319.128853 183.7
[M+K]+ 340.058188 169.0
[M+H-H2O]+ 284.092290 167.8
[M+HCOO]- 346.093231 192.2
[M+CH3COO]- 360.108881 194.3
[M+Na-2H]- 322.069696 172.9
[M]+ 301.09448142 170.4
[M]- 301.09557858 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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