CID 3054069

Zr-32

Structural Information

Molecular Formula
C15H11BrClNO4
SMILES
C1=CC(=CC(=C1)Br)OCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C15H11BrClNO4/c16-9-2-1-3-11(6-9)22-8-14(19)18-13-5-4-10(17)7-12(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKey
CFIABSCTBJSAFG-UHFFFAOYSA-N
Compound name
2-[[2-(3-bromophenoxy)acetyl]amino]-5-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.956 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.96328 173.0
[M+Na]+ 405.94522 183.6
[M-H]- 381.94872 181.0
[M+NH4]+ 400.98982 188.3
[M+K]+ 421.91916 170.5
[M+H-H2O]+ 365.95326 171.9
[M+HCOO]- 427.95420 188.8
[M+CH3COO]- 441.96985 211.0
[M+Na-2H]- 403.93067 176.6
[M]+ 382.95545 194.5
[M]- 382.95655 194.5
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.