CID 45791102

868395-81-7

Structural Information

Molecular Formula
C12H18BNO2
SMILES
B(C1=CC=C(C=C1)C(C)N2CCCC2)(O)O
InChI
InChI=1S/C12H18BNO2/c1-10(14-8-2-3-9-14)11-4-6-12(7-5-11)13(15)16/h4-7,10,15-16H,2-3,8-9H2,1H3
InChIKey
NQLHGKJEUGXKQH-UHFFFAOYSA-N
Compound name
[4-(1-pyrrolidin-1-ylethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

219.14307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.150346 150.5
[M+Na]+ 242.132288 154.9
[M-H]- 218.135794 152.6
[M+NH4]+ 237.176893 167.6
[M+K]+ 258.106228 152.1
[M+H-H2O]+ 202.140330 143.6
[M+HCOO]- 264.141271 167.3
[M+CH3COO]- 278.156921 183.4
[M+Na-2H]- 240.117736 150.7
[M]+ 219.14252142 145.9
[M]- 219.14361858 145.9
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