CID 2773322

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

Structural Information

Molecular Formula
C14H14BNO4
SMILES
B(C1=CC=C(C=C1)NC(=O)OCC2=CC=CC=C2)(O)O
InChI
InChI=1S/C14H14BNO4/c17-14(20-10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKey
KYCQBMOJDXVNIC-UHFFFAOYSA-N
Compound name
[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

271.1016 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10888 159.2
[M+Na]+ 294.09082 164.1
[M-H]- 270.09432 163.1
[M+NH4]+ 289.13542 173.2
[M+K]+ 310.06476 161.1
[M+H-H2O]+ 254.09886 151.5
[M+HCOO]- 316.09980 180.4
[M+CH3COO]- 330.11545 193.6
[M+Na-2H]- 292.07627 163.3
[M]+ 271.10105 158.1
[M]- 271.10215 158.1
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