PubChemLite - Cinmethylin (C18H26O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.20055	165.2
[M+Na]+	297.18249	175.4
[M+NH4]+	292.22709	177.4
[M+K]+	313.15643	168.7
[M-H]-	273.18599	169.2
[M+Na-2H]-	295.16794	170.7
[M]+	274.19272	168.1
[M]-	274.19382	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

275.20055

165.2

[M+Na]+

297.18249

175.4

[M+NH4]+

292.22709

177.4

[M+K]+

313.15643

168.7

[M-H]-

273.18599

169.2

[M+Na-2H]-

295.16794

170.7

[M]+

274.19272

168.1

[M]-

274.19382

168.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cinmethylin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe