CID 44591583

Crisaborole

Structural Information

Molecular Formula
C14H10BNO3
SMILES
B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)O
InChI
InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2
InChIKey
USZAGAREISWJDP-UHFFFAOYSA-N
Compound name
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

149
References

2289
Patents

251.07538 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08266 155.8
[M+Na]+ 274.06460 167.6
[M-H]- 250.06810 161.6
[M+NH4]+ 269.10920 172.0
[M+K]+ 290.03854 161.7
[M+H-H2O]+ 234.07264 142.9
[M+HCOO]- 296.07358 173.8
[M+CH3COO]- 310.08923 167.4
[M+Na-2H]- 272.05005 160.6
[M]+ 251.07483 152.2
[M]- 251.07593 152.2
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