CID 44571589

Chembl450032

Structural Information

Molecular Formula
C10H9NO6
SMILES
COC1=C(C=CC(=C1[N+](=O)[O-])/C=C/C(=O)O)O
InChI
InChI=1S/C10H9NO6/c1-17-10-7(12)4-2-6(3-5-8(13)14)9(10)11(15)16/h2-5,12H,1H3,(H,13,14)/b5-3+
InChIKey
IPGDTZGEJFMZNF-HWKANZROSA-N
Compound name
(E)-3-(4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

239.04298 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.050256 146.6
[M+Na]+ 262.032198 154.1
[M-H]- 238.035704 148.2
[M+NH4]+ 257.076803 162.1
[M+K]+ 278.006138 147.9
[M+H-H2O]+ 222.040240 145.5
[M+HCOO]- 284.041181 169.1
[M+CH3COO]- 298.056831 180.2
[M+Na-2H]- 260.017646 151.5
[M]+ 239.04243142 146.6
[M]- 239.04352858 146.6
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