CID 12166934

4-(diphenylamino)phenylboronic acid (contains varying amounts of anhydride)

Structural Information

Molecular Formula
C18H16BNO2
SMILES
B(C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=CC=C3)(O)O
InChI
InChI=1S/C18H16BNO2/c21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21-22H
InChIKey
TWWQCBRELPOMER-UHFFFAOYSA-N
Compound name
[4-(N-phenylanilino)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2009
Patents

289.1274 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13468 165.3
[M+Na]+ 312.11662 169.9
[M-H]- 288.12012 173.3
[M+NH4]+ 307.16122 178.7
[M+K]+ 328.09056 165.6
[M+H-H2O]+ 272.12466 156.3
[M+HCOO]- 334.12560 187.2
[M+CH3COO]- 348.14125 176.0
[M+Na-2H]- 310.10207 170.3
[M]+ 289.12685 162.8
[M]- 289.12795 162.8
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