CID 133080621

Ganfeborole

Structural Information

Molecular Formula
C10H13BClNO4
SMILES
B1(C2=C(C=CC(=C2[C@H](O1)CN)Cl)OCCO)O
InChI
InChI=1S/C10H13BClNO4/c12-6-1-2-7(16-4-3-14)10-9(6)8(5-13)17-11(10)15/h1-2,8,14-15H,3-5,13H2/t8-/m1/s1
InChIKey
DJUOWOXTPXUHDQ-MRVPVSSYSA-N
Compound name
2-[[(3S)-3-(aminomethyl)-4-chloro-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

55
Patents

257.06262 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06990 152.7
[M+Na]+ 280.05184 162.1
[M-H]- 256.05534 155.3
[M+NH4]+ 275.09644 170.9
[M+K]+ 296.02578 158.5
[M+H-H2O]+ 240.05988 148.6
[M+HCOO]- 302.06082 168.5
[M+CH3COO]- 316.07647 190.8
[M+Na-2H]- 278.03729 156.1
[M]+ 257.06207 156.0
[M]- 257.06317 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe