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

8919
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

literature stripe

Patent stripe

patents stripe