CID 54593776

Tert-butyl n-{3-[4-(benzyloxy)phenyl]prop-2-yn-1-yl}carbamate

Structural Information

Molecular Formula
C21H23NO3
SMILES
CC(C)(C)OC(=O)NCC#CC1=CC=C(C=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C21H23NO3/c1-21(2,3)25-20(23)22-15-7-10-17-11-13-19(14-12-17)24-16-18-8-5-4-6-9-18/h4-6,8-9,11-14H,15-16H2,1-3H3,(H,22,23)
InChIKey
VHAFZILPUKCUOL-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-(4-phenylmethoxyphenyl)prop-2-ynyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1678 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.175076 189.4
[M+Na]+ 360.157018 196.7
[M-H]- 336.160524 192.9
[M+NH4]+ 355.201623 200.8
[M+K]+ 376.130958 190.7
[M+H-H2O]+ 320.165060 175.1
[M+HCOO]- 382.166001 204.9
[M+CH3COO]- 396.181651 215.6
[M+Na-2H]- 358.142466 191.1
[M]+ 337.16725142 185.8
[M]- 337.16834858 185.8
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.