CID 57415693

{[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylcarbamoyl]-methyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C19H29BN2O5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C19H29BN2O5/c1-17(2,3)25-16(24)21-12-15(23)22-14-10-8-9-13(11-14)20-26-18(4,5)19(6,7)27-20/h8-11H,12H2,1-7H3,(H,21,24)(H,22,23)
InChIKey
IYTPRTWBNLJZLK-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

376.21695 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.22423 187.2
[M+Na]+ 399.20617 192.5
[M-H]- 375.20967 195.2
[M+NH4]+ 394.25077 202.2
[M+K]+ 415.18011 194.0
[M+H-H2O]+ 359.21421 182.5
[M+HCOO]- 421.21515 205.6
[M+CH3COO]- 435.23080 221.7
[M+Na-2H]- 397.19162 191.1
[M]+ 376.21640 192.1
[M]- 376.21750 192.1
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

patents stripe