CID 155970754

Tert-butyl n-(2-ethynyl-5-fluorophenyl)carbamate

Structural Information

Molecular Formula
C13H14FNO2
SMILES
CC(C)(C)OC(=O)NC1=C(C=CC(=C1)F)C#C
InChI
InChI=1S/C13H14FNO2/c1-5-9-6-7-10(14)8-11(9)15-12(16)17-13(2,3)4/h1,6-8H,2-4H3,(H,15,16)
InChIKey
XGQADSPSWLDBNN-UHFFFAOYSA-N
Compound name
tert-butyl N-(2-ethynyl-5-fluorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.10086 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.10814 155.0
[M+Na]+ 258.09008 164.6
[M-H]- 234.09358 156.2
[M+NH4]+ 253.13468 170.9
[M+K]+ 274.06402 161.2
[M+H-H2O]+ 218.09812 142.5
[M+HCOO]- 280.09906 170.7
[M+CH3COO]- 294.11471 200.7
[M+Na-2H]- 256.07553 157.6
[M]+ 235.10031 149.7
[M]- 235.10141 149.7
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.