CID 227829

Guaiol

Structural Information

Molecular Formula
C15H26O
SMILES
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O
InChI
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
InChIKey
TWVJWDMOZJXUID-SDDRHHMPSA-N
Compound name
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

35
References

3768
Patents

222.19836 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.20564 151.3
[M+Na]+ 245.18758 155.5
[M-H]- 221.19108 155.3
[M+NH4]+ 240.23218 171.2
[M+K]+ 261.16152 155.9
[M+H-H2O]+ 205.19562 148.0
[M+HCOO]- 267.19656 166.8
[M+CH3COO]- 281.21221 192.4
[M+Na-2H]- 243.17303 152.5
[M]+ 222.19781 145.8
[M]- 222.19891 145.8
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