CID 638011

Citral

Structural Information

Molecular Formula
C10H16O
SMILES
CC(=CCC/C(=C/C=O)/C)C
InChI
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChIKey
WTEVQBCEXWBHNA-JXMROGBWSA-N
Compound name
(2E)-3,7-dimethylocta-2,6-dienal
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

1033
References

78842
Patents

152.12012 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.12740 136.1
[M+Na]+ 175.10934 142.4
[M-H]- 151.11284 136.1
[M+NH4]+ 170.15394 157.5
[M+K]+ 191.08328 140.7
[M+H-H2O]+ 135.11738 131.6
[M+HCOO]- 197.11832 157.6
[M+CH3COO]- 211.13397 178.9
[M+Na-2H]- 173.09479 138.8
[M]+ 152.11957 136.9
[M]- 152.12067 136.9
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