CID 112694685

1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid

Structural Information

Molecular Formula
C11H9BrN2O2
SMILES
C1C(CN1C2=C(C=C(C=C2)Br)C#N)C(=O)O
InChI
InChI=1S/C11H9BrN2O2/c12-9-1-2-10(7(3-9)4-13)14-5-8(6-14)11(15)16/h1-3,8H,5-6H2,(H,15,16)
InChIKey
UWFANZUNIALHTJ-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.992016 140.2
[M+Na]+ 302.973958 151.4
[M-H]- 278.977464 144.6
[M+NH4]+ 298.018563 150.7
[M+K]+ 318.947898 144.0
[M+H-H2O]+ 262.982000 128.3
[M+HCOO]- 324.982941 156.1
[M+CH3COO]- 338.998591 207.0
[M+Na-2H]- 300.959406 144.8
[M]+ 279.98419142 158.0
[M]- 279.98528858 158.0
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.