CID 308936

4-nitro-alpha-(ortho-tolyl)cinnamic acid

Structural Information

Molecular Formula
C16H13NO4
SMILES
CC1=CC=CC=C1C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H13NO4/c1-11-4-2-3-5-14(11)15(16(18)19)10-12-6-8-13(9-7-12)17(20)21/h2-10H,1H3,(H,18,19)
InChIKey
UFLVGXRNGJVBOD-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

283.08447 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09175 162.5
[M+Na]+ 306.07369 176.2
[M+NH4]+ 301.11829 169.3
[M+K]+ 322.04763 172.7
[M-H]- 282.07719 166.7
[M+Na-2H]- 304.05914 169.7
[M]+ 283.08392 165.4
[M]- 283.08502 165.4
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