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]+ 338.17508 189.4
[M+Na]+ 360.15702 196.7
[M-H]- 336.16052 192.9
[M+NH4]+ 355.20162 200.8
[M+K]+ 376.13096 190.7
[M+H-H2O]+ 320.16506 175.1
[M+HCOO]- 382.16600 204.9
[M+CH3COO]- 396.18165 215.6
[M+Na-2H]- 358.14247 191.1
[M]+ 337.16725 185.8
[M]- 337.16835 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.