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

8
Patents

283.08447 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.091746 163.1
[M+Na]+ 306.073688 168.5
[M-H]- 282.077194 168.4
[M+NH4]+ 301.118293 176.8
[M+K]+ 322.047628 160.6
[M+H-H2O]+ 266.081730 160.1
[M+HCOO]- 328.082671 185.1
[M+CH3COO]- 342.098321 192.1
[M+Na-2H]- 304.059136 166.9
[M]+ 283.08392142 160.7
[M]- 283.08501858 160.7
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