CID 11789393

70174-49-1

Structural Information

Molecular Formula
C9H12O2
SMILES
CC1=C[C@H]2[C@H](C2(C)C)C(=O)O1
InChI
InChI=1S/C9H12O2/c1-5-4-6-7(8(10)11-5)9(6,2)3/h4,6-7H,1-3H3/t6-,7-/m0/s1
InChIKey
WHUFACPDKQXVMW-BQBZGAKWSA-N
Compound name
(1R,6S)-4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

152.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 130.9
[M+Na]+ 175.072938 143.1
[M-H]- 151.076444 138.1
[M+NH4]+ 170.117543 149.8
[M+K]+ 191.046878 142.6
[M+H-H2O]+ 135.080980 126.5
[M+HCOO]- 197.081921 151.6
[M+CH3COO]- 211.097571 181.6
[M+Na-2H]- 173.058386 139.2
[M]+ 152.08317142 136.2
[M]- 152.08426858 136.2
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