CID 108064

Rishitin

Structural Information

Molecular Formula
C14H22O2
SMILES
C[C@@H]1[C@H]([C@@H](CC2=C1C[C@@H](CC2)C(=C)C)O)O
InChI
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1
InChIKey
XSCYYIVXGBKTOC-GZZJDILISA-N
Compound name
(1S,2R,3R,7R)-1-methyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

123
Patents

222.16199 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 152.1
[M+Na]+ 245.151208 157.6
[M-H]- 221.154714 153.3
[M+NH4]+ 240.195813 170.7
[M+K]+ 261.125148 153.8
[M+H-H2O]+ 205.159250 147.2
[M+HCOO]- 267.160191 165.6
[M+CH3COO]- 281.175841 189.1
[M+Na-2H]- 243.136656 152.1
[M]+ 222.16144142 146.2
[M]- 222.16253858 146.2
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