CID 494513

Nsc626174

Structural Information

Molecular Formula
C19H16BNO2
SMILES
B1(OC2=CC=CC=C2N(C3=CC=CC=C3O1)C)C4=CC=CC=C4
InChI
InChI=1S/C19H16BNO2/c1-21-16-11-5-7-13-18(16)22-20(15-9-3-2-4-10-15)23-19-14-8-6-12-17(19)21/h2-14H,1H3
InChIKey
DILDAZZJCCWKSF-UHFFFAOYSA-N
Compound name
5-methyl-11-phenylbenzo[d][1,3,6,2]benzodioxazaborocine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1274 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13468 164.7
[M+Na]+ 324.11662 170.1
[M-H]- 300.12012 168.5
[M+NH4]+ 319.16122 170.5
[M+K]+ 340.09056 169.5
[M+H-H2O]+ 284.12466 159.3
[M+HCOO]- 346.12560 172.2
[M+CH3COO]- 360.14125 169.0
[M+Na-2H]- 322.10207 166.1
[M]+ 301.12685 164.9
[M]- 301.12795 164.9
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

No patent data available for this compound.