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]+ 254.094236 156.3
[M+Na]+ 276.076178 163.1
[M-H]- 252.079684 158.6
[M+NH4]+ 271.120783 173.4
[M+K]+ 292.050118 158.7
[M+H-H2O]+ 236.084220 151.4
[M+HCOO]- 298.085161 172.5
[M+CH3COO]- 312.100811 196.8
[M+Na-2H]- 274.061626 156.7
[M]+ 253.08641142 157.5
[M]- 253.08750858 157.5
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.