CID 6439708

Triprene

Structural Information

Molecular Formula
C18H32O2S
SMILES
CCSC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC
InChI
InChI=1S/C18H32O2S/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3/b11-8+,16-14+
InChIKey
YGBMMMOLNODPBP-GWGZPXPZSA-N
Compound name
S-ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9330
Patents

312.2123 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21958 181.3
[M+Na]+ 335.20152 184.2
[M-H]- 311.20502 180.2
[M+NH4]+ 330.24612 196.7
[M+K]+ 351.17546 180.7
[M+H-H2O]+ 295.20956 175.3
[M+HCOO]- 357.21050 192.4
[M+CH3COO]- 371.22615 208.9
[M+Na-2H]- 333.18697 176.5
[M]+ 312.21175 187.4
[M]- 312.21285 187.4
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.