CID 217826

39718-74-6

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC(C1=CC=C(C=C1)NCC=C)C(=O)O
InChI
InChI=1S/C12H15NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)
InChIKey
UPNBDHDPMYTOHW-UHFFFAOYSA-N
Compound name
2-[4-(prop-2-enylamino)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.11028 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 146.6
[M+Na]+ 228.09950 152.3
[M-H]- 204.10300 148.7
[M+NH4]+ 223.14410 164.5
[M+K]+ 244.07344 149.5
[M+H-H2O]+ 188.10754 140.5
[M+HCOO]- 250.10848 168.5
[M+CH3COO]- 264.12413 187.8
[M+Na-2H]- 226.08495 149.7
[M]+ 205.10973 145.5
[M]- 205.11083 145.5
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