CID 5320377

Artemisia triene

Structural Information

Molecular Formula
C10H16
SMILES
CC(=C)/C=C/C(C)(C)C=C
InChI
InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+
InChIKey
BYLJEQIUXOYKOB-BQYQJAHWSA-N
Compound name
(3E)-2,5,5-trimethylhepta-1,3,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

136.1252 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.132476 131.2
[M+Na]+ 159.114418 138.1
[M-H]- 135.117924 131.5
[M+NH4]+ 154.159023 153.4
[M+K]+ 175.088358 136.0
[M+H-H2O]+ 119.122460 127.6
[M+HCOO]- 181.123401 151.9
[M+CH3COO]- 195.139051 177.0
[M+Na-2H]- 157.099866 135.9
[M]+ 136.12465142 130.8
[M]- 136.12574858 130.8
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