CID 12422550

4-(4-bromostyryl)benzoic acid

Structural Information

Molecular Formula
C15H11BrO2
SMILES
C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C15H11BrO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,(H,17,18)/b2-1+
InChIKey
PKFCBJQYRVJETC-OWOJBTEDSA-N
Compound name
4-[(E)-2-(4-bromophenyl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

301.99423 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.00151 160.1
[M+Na]+ 324.98345 170.6
[M-H]- 300.98695 168.0
[M+NH4]+ 320.02805 178.1
[M+K]+ 340.95739 157.9
[M+H-H2O]+ 284.99149 159.4
[M+HCOO]- 346.99243 179.9
[M+CH3COO]- 361.00808 196.8
[M+Na-2H]- 322.96890 165.3
[M]+ 301.99368 177.8
[M]- 301.99478 177.8
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

patents stripe