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

7
Patents

239.08844 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.095716 152.9
[M+Na]+ 262.077658 160.9
[M-H]- 238.081164 157.4
[M+NH4]+ 257.122263 172.7
[M+K]+ 278.051598 157.9
[M+H-H2O]+ 222.085700 148.0
[M+HCOO]- 284.086641 170.0
[M+CH3COO]- 298.102291 192.6
[M+Na-2H]- 260.063106 156.4
[M]+ 239.08789142 155.9
[M]- 239.08898858 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