CID 6266

Barthrin

Structural Information

Molecular Formula
C18H21ClO4
SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=CC3=C(C=C2Cl)OCO3)C
InChI
InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3
InChIKey
KPMWGGRSOPMANK-UHFFFAOYSA-N
Compound name
(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5499
Patents

336.11282 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12010 174.0
[M+Na]+ 359.10204 184.7
[M-H]- 335.10554 183.7
[M+NH4]+ 354.14664 186.6
[M+K]+ 375.07598 182.1
[M+H-H2O]+ 319.11008 169.8
[M+HCOO]- 381.11102 187.0
[M+CH3COO]- 395.12667 211.8
[M+Na-2H]- 357.08749 175.3
[M]+ 336.11227 184.4
[M]- 336.11337 184.4
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