CID 102095305

Chamomillol

Structural Information

Molecular Formula
C15H26O
SMILES
C[C@@H]1CC[C@@]([C@@H]2[C@H]1CCC(=C2)C)(C(C)C)O
InChI
InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1
InChIKey
MUROKQYXIPVTGD-QPSCCSFWSA-N
Compound name
(1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

6
Patents

222.19836 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 154.4
[M+Na]+ 245.187578 159.6
[M-H]- 221.191084 156.8
[M+NH4]+ 240.232183 175.6
[M+K]+ 261.161518 156.7
[M+H-H2O]+ 205.195620 149.5
[M+HCOO]- 267.196561 168.6
[M+CH3COO]- 281.212211 191.6
[M+Na-2H]- 243.173026 155.9
[M]+ 222.19781142 149.8
[M]- 222.19890858 149.8
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