CID 44571556

Chembl448543

Structural Information

Molecular Formula
C20H25ClO4
SMILES
CC1(C2CCC1(C(C2)OC(=O)/C=C/C3=CC(=C(C(=C3)Cl)O)OC)C)C
InChI
InChI=1S/C20H25ClO4/c1-19(2)13-7-8-20(19,3)16(11-13)25-17(22)6-5-12-9-14(21)18(23)15(10-12)24-4/h5-6,9-10,13,16,23H,7-8,11H2,1-4H3/b6-5+
InChIKey
ARPHTRQCUAXYGU-AATRIKPKSA-N
Compound name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.14413 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15141 185.8
[M+Na]+ 387.13335 195.3
[M-H]- 363.13685 191.2
[M+NH4]+ 382.17795 208.5
[M+K]+ 403.10729 189.2
[M+H-H2O]+ 347.14139 183.0
[M+HCOO]- 409.14233 199.0
[M+CH3COO]- 423.15798 212.1
[M+Na-2H]- 385.11880 184.5
[M]+ 364.14358 191.5
[M]- 364.14468 191.5
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

No patent data available for this compound.