CID 5362697

(z)-2-butyloct-2-enal

Structural Information

Molecular Formula
C12H22O
SMILES
CCCCC/C=C(/CCCC)\C=O
InChI
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-
InChIKey
LYGMPIZYNJGJKP-BENRWUELSA-N
Compound name
(Z)-2-butyloct-2-enal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

78
Patents

182.16707 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.174346 146.8
[M+Na]+ 205.156288 152.1
[M-H]- 181.159794 146.3
[M+NH4]+ 200.200893 167.0
[M+K]+ 221.130228 150.1
[M+H-H2O]+ 165.164330 141.7
[M+HCOO]- 227.165271 168.4
[M+CH3COO]- 241.180921 185.8
[M+Na-2H]- 203.141736 149.6
[M]+ 182.16652142 149.8
[M]- 182.16761858 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