CID 57661775

247068-81-1

Structural Information

Molecular Formula
C14H25NO3
SMILES
CC(C)C[C@@H](C(=O)C(=C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9,11H,3,8H2,1-2,4-7H3,(H,15,17)/t11-/m0/s1
InChIKey
BRMIWZWAGRRHEN-NSHDSACASA-N
Compound name
tert-butyl N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

255.18344 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.19072 163.0
[M+Na]+ 278.17266 166.6
[M-H]- 254.17616 162.8
[M+NH4]+ 273.21726 179.8
[M+K]+ 294.14660 166.9
[M+H-H2O]+ 238.18070 158.0
[M+HCOO]- 300.18164 180.3
[M+CH3COO]- 314.19729 202.0
[M+Na-2H]- 276.15811 161.1
[M]+ 255.18289 164.9
[M]- 255.18399 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe