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]+ 292.190716 172.0
[M+Na]+ 314.172658 176.7
[M-H]- 290.176164 175.0
[M+NH4]+ 309.217263 187.5
[M+K]+ 330.146598 174.7
[M+H-H2O]+ 274.180700 165.3
[M+HCOO]- 336.181641 192.5
[M+CH3COO]- 350.197291 205.8
[M+Na-2H]- 312.158106 174.0
[M]+ 291.18289142 175.5
[M]- 291.18398858 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.