CID 59262

Brn 5511702

Structural Information

Molecular Formula
C15H26OS
SMILES
CC(C)CCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C15H26OS/c1-12(2)7-9-15(6,16)14(5)11-17-10-8-13(3)4/h13-14,16H,1,8,10-11H2,2-6H3
InChIKey
XRBMDVUHHPMDEZ-UHFFFAOYSA-N
Compound name
2,3,6-trimethyl-1-(3-methylbutylsulfanyl)hept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.17044 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.17772 167.8
[M+Na]+ 277.15966 173.8
[M-H]- 253.16316 166.3
[M+NH4]+ 272.20426 183.3
[M+K]+ 293.13360 170.9
[M+H-H2O]+ 237.16770 157.1
[M+HCOO]- 299.16864 173.5
[M+CH3COO]- 313.18429 202.8
[M+Na-2H]- 275.14511 163.7
[M]+ 254.16989 165.0
[M]- 254.17099 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.