CID 91745

Cinmethylin

Structural Information

Molecular Formula
C18H26O2
SMILES
CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C
InChI
InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1
InChIKey
QMTNOLKHSWIQBE-FGTMMUONSA-N
Compound name
(1S,2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

12736
Patents

274.19327 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 167.2
[M+Na]+ 297.18249 174.3
[M-H]- 273.18599 173.9
[M+NH4]+ 292.22709 191.4
[M+K]+ 313.15643 172.1
[M+H-H2O]+ 257.19053 162.7
[M+HCOO]- 319.19147 185.5
[M+CH3COO]- 333.20712 200.2
[M+Na-2H]- 295.16794 169.4
[M]+ 274.19272 169.9
[M]- 274.19382 169.9
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