CID 3016055

39190-06-2

Structural Information

Molecular Formula
C13H19NO
SMILES
CC1=C(C(CCC1)(C)C)C2=CC(=NO2)C
InChI
InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h8H,5-7H2,1-4H3
InChIKey
QVKQFCMMIVRMCV-UHFFFAOYSA-N
Compound name
3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

205.14667 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.15395 144.9
[M+Na]+ 228.13589 153.9
[M-H]- 204.13939 151.5
[M+NH4]+ 223.18049 165.8
[M+K]+ 244.10983 152.4
[M+H-H2O]+ 188.14393 138.9
[M+HCOO]- 250.14487 165.7
[M+CH3COO]- 264.16052 187.2
[M+Na-2H]- 226.12134 149.1
[M]+ 205.14612 145.7
[M]- 205.14722 145.7
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