CID 43803534

2-(3-bromophenyl)-2-(pyrrolidin-1-yl)acetic acid hydrochloride

Structural Information

Molecular Formula
C12H14BrNO2
SMILES
C1CCN(C1)C(C2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C12H14BrNO2/c13-10-5-3-4-9(8-10)11(12(15)16)14-6-1-2-7-14/h3-5,8,11H,1-2,6-7H2,(H,15,16)
InChIKey
IIKCVOVCWIQAKC-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-2-pyrrolidin-1-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

283.02078 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02806 159.5
[M+Na]+ 306.01000 168.1
[M-H]- 282.01350 165.7
[M+NH4]+ 301.05460 178.3
[M+K]+ 321.98394 157.3
[M+H-H2O]+ 266.01804 158.7
[M+HCOO]- 328.01898 176.1
[M+CH3COO]- 342.03463 192.5
[M+Na-2H]- 303.99545 161.5
[M]+ 283.02023 174.6
[M]- 283.02133 174.6
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