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]+ 280.99202 140.2
[M+Na]+ 302.97396 151.4
[M-H]- 278.97746 144.6
[M+NH4]+ 298.01856 150.7
[M+K]+ 318.94790 144.0
[M+H-H2O]+ 262.98200 128.3
[M+HCOO]- 324.98294 156.1
[M+CH3COO]- 338.99859 207.0
[M+Na-2H]- 300.95941 144.8
[M]+ 279.98419 158.0
[M]- 279.98529 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.