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

6
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 163.1
[M+Na]+ 306.07369 168.5
[M-H]- 282.07719 168.4
[M+NH4]+ 301.11829 176.8
[M+K]+ 322.04763 160.6
[M+H-H2O]+ 266.08173 160.1
[M+HCOO]- 328.08267 185.1
[M+CH3COO]- 342.09832 192.1
[M+Na-2H]- 304.05914 166.9
[M]+ 283.08392 160.7
[M]- 283.08502 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