CID 89495655

1-((5-chloro-3h-2,1-benzoxaborol-1-yl)oxy)butan-2-amine

Structural Information

Molecular Formula
C11H15BClNO2
SMILES
B1(C2=C(CO1)C=C(C=C2)Cl)OCC(CC)N
InChI
InChI=1S/C11H15BClNO2/c1-2-10(14)7-16-12-11-4-3-9(13)5-8(11)6-15-12/h3-5,10H,2,6-7,14H2,1H3
InChIKey
KISHPIZYJAIGSF-UHFFFAOYSA-N
Compound name
1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)oxy]butan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

239.08844 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09572 152.9
[M+Na]+ 262.07766 160.9
[M-H]- 238.08116 157.4
[M+NH4]+ 257.12226 172.7
[M+K]+ 278.05160 157.9
[M+H-H2O]+ 222.08570 148.0
[M+HCOO]- 284.08664 170.0
[M+CH3COO]- 298.10229 192.6
[M+Na-2H]- 260.06311 156.4
[M]+ 239.08789 155.9
[M]- 239.08899 155.9
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