CID 125528445

Tert-butyl n-[5-(4-methylphenyl)-5-oxopentyl]carbamate

Structural Information

Molecular Formula
C17H25NO3
SMILES
CC1=CC=C(C=C1)C(=O)CCCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C17H25NO3/c1-13-8-10-14(11-9-13)15(19)7-5-6-12-18-16(20)21-17(2,3)4/h8-11H,5-7,12H2,1-4H3,(H,18,20)
InChIKey
MBVUMVIEISYSKI-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-(4-methylphenyl)-5-oxopentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.18344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 172.0
[M+Na]+ 314.17266 176.7
[M-H]- 290.17616 175.0
[M+NH4]+ 309.21726 187.5
[M+K]+ 330.14660 174.7
[M+H-H2O]+ 274.18070 165.3
[M+HCOO]- 336.18164 192.5
[M+CH3COO]- 350.19729 205.8
[M+Na-2H]- 312.15811 174.0
[M]+ 291.18289 175.5
[M]- 291.18399 175.5
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.