CID 36819

Methothrin

Structural Information

Molecular Formula
C19H26O3
SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=CC=C(C=C2)COC)C
InChI
InChI=1S/C19H26O3/c1-13(2)10-16-17(19(16,3)4)18(20)22-12-15-8-6-14(7-9-15)11-21-5/h6-10,16-17H,11-12H2,1-5H3
InChIKey
GQNBIMLHUAWKHJ-UHFFFAOYSA-N
Compound name
[4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2757
Patents

302.1882 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 170.2
[M+Na]+ 325.17742 178.8
[M-H]- 301.18092 177.8
[M+NH4]+ 320.22202 183.2
[M+K]+ 341.15136 175.8
[M+H-H2O]+ 285.18546 164.3
[M+HCOO]- 347.18640 190.7
[M+CH3COO]- 361.20205 209.7
[M+Na-2H]- 323.16287 170.8
[M]+ 302.18765 178.0
[M]- 302.18875 178.0
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