CID 3054683

71589-41-8

Structural Information

Molecular Formula
C13H16ClNO2
SMILES
CC(C1=CC(=C(C=C1)NCC(=C)C)Cl)C(=O)O
InChI
InChI=1S/C13H16ClNO2/c1-8(2)7-15-12-5-4-10(6-11(12)14)9(3)13(16)17/h4-6,9,15H,1,7H2,2-3H3,(H,16,17)
InChIKey
SQHDSPBVTZGOPM-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-(2-methylprop-2-enylamino)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08696 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09424 157.0
[M+Na]+ 276.07618 168.0
[M+NH4]+ 271.12078 163.9
[M+K]+ 292.05012 162.5
[M-H]- 252.07968 157.9
[M+Na-2H]- 274.06163 161.2
[M]+ 253.08641 158.8
[M]- 253.08751 158.8
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

No patent data available for this compound.