CID 5363876

29790-29-2

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=O)C
InChI
InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKey
OBHGOXFSRVNKBS-AATRIKPKSA-N
Compound name
2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

154
Patents

206.13068 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 143.3
[M+Na]+ 229.119898 151.4
[M-H]- 205.123404 147.2
[M+NH4]+ 224.164503 165.0
[M+K]+ 245.093838 149.2
[M+H-H2O]+ 189.127940 139.1
[M+HCOO]- 251.128881 163.8
[M+CH3COO]- 265.144531 188.8
[M+Na-2H]- 227.105346 145.8
[M]+ 206.13013142 143.5
[M]- 206.13122858 143.5
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