CID 6475608

Aplysiaterpenoid a

Structural Information

Molecular Formula
C10H14Cl4
SMILES
C[C@@]1(C[C@@]([C@@H](C[C@@H]1Cl)Cl)(C)Cl)/C=C/Cl
InChI
InChI=1S/C10H14Cl4/c1-9(3-4-11)6-10(2,14)8(13)5-7(9)12/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10+/m0/s1
InChIKey
UIRLQTKDEMKKKG-GXFJTLABSA-N
Compound name
(1R,2R,4S,5R)-1,2,4-trichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

106
Patents

273.98495 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.99223 151.0
[M+Na]+ 296.97417 159.9
[M-H]- 272.97767 151.2
[M+NH4]+ 292.01877 171.9
[M+K]+ 312.94811 153.4
[M+H-H2O]+ 256.98221 150.3
[M+HCOO]- 318.98315 150.8
[M+CH3COO]- 332.99880 196.6
[M+Na-2H]- 294.95962 152.4
[M]+ 273.98440 149.3
[M]- 273.98550 149.3
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