CID 76967262

Xibornol

Structural Information

Molecular Formula
C18H26O
SMILES
CC1=CC(=C(C=C1C)O)[C@H]2C[C@@H]3CC[C@]2(C3(C)C)C
InChI
InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1
InChIKey
RNRHMQWZFJXKLZ-JCKWVBRZSA-N
Compound name
4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

773
Patents

258.19836 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.205636 161.6
[M+Na]+ 281.187578 171.4
[M-H]- 257.191084 167.5
[M+NH4]+ 276.232183 188.2
[M+K]+ 297.161518 166.2
[M+H-H2O]+ 241.195620 158.2
[M+HCOO]- 303.196561 180.2
[M+CH3COO]- 317.212211 198.4
[M+Na-2H]- 279.173026 162.2
[M]+ 258.19781142 162.4
[M]- 258.19890858 162.4
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