CID 3016632

51234-97-0

Structural Information

Molecular Formula
C16H14ClNO4
SMILES
CC(C1=CC(=C(C=C1)O)NC(=O)C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C16H14ClNO4/c1-9(16(21)22)11-4-7-14(19)13(8-11)18-15(20)10-2-5-12(17)6-3-10/h2-9,19H,1H3,(H,18,20)(H,21,22)
InChIKey
CVXCGRGLUOUZIE-UHFFFAOYSA-N
Compound name
2-[3-[(4-chlorobenzoyl)amino]-4-hydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

319.06113 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06841 169.0
[M+Na]+ 342.05035 176.0
[M-H]- 318.05385 173.5
[M+NH4]+ 337.09495 182.5
[M+K]+ 358.02429 171.2
[M+H-H2O]+ 302.05839 162.9
[M+HCOO]- 364.05933 184.6
[M+CH3COO]- 378.07498 204.2
[M+Na-2H]- 340.03580 169.6
[M]+ 319.06058 170.5
[M]- 319.06168 170.5
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

patents stripe