CID 122163501

5-(pyrrolidine-1-sulfonyl)-1,3-dihydro-2,1-benzoxaborol-1-ol

Structural Information

Molecular Formula

C₁₁H₁₄BNO₄S

SMILES

B1(C2=C(CO1)C=C(C=C2)S(=O)(=O)N3CCCC3)O

InChI

InChI=1S/C11H14BNO4S/c14-12-11-4-3-10(7-9(11)8-17-12)18(15,16)13-5-1-2-6-13/h3-4,7,14H,1-2,5-6,8H2

InChIKey

KRPUVSDREVJGOI-UHFFFAOYSA-N

Compound name

1-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)sulfonyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 267.07367 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.080946	156.6
[M+Na]+	290.062888	165.0
[M-H]-	266.066394	162.8
[M+NH4]+	285.107493	175.1
[M+K]+	306.036828	163.3
[M+H-H2O]+	250.070930	152.4
[M+HCOO]-	312.071871	170.2
[M+CH3COO]-	326.087521	187.7
[M+Na-2H]-	288.048336	158.3
[M]+	267.07312142	157.9
[M]-	267.07421858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe