CID 3037056

Einecs 276-097-0

Structural Information

Molecular Formula
C15H24O
SMILES
CC1=C(C(CCC1)(C)C)C/C(=C(\C)/C=O)/C
InChI
InChI=1S/C15H24O/c1-11-7-6-8-15(4,5)14(11)9-12(2)13(3)10-16/h10H,6-9H2,1-5H3/b13-12+
InChIKey
CQCCAGSSRPAZNY-OUKQBFOZSA-N
Compound name
(E)-2,3-dimethyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

220.18271 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 152.1
[M+Na]+ 243.17193 158.0
[M-H]- 219.17543 155.3
[M+NH4]+ 238.21653 173.0
[M+K]+ 259.14587 155.7
[M+H-H2O]+ 203.17997 147.5
[M+HCOO]- 265.18091 170.5
[M+CH3COO]- 279.19656 193.4
[M+Na-2H]- 241.15738 152.8
[M]+ 220.18216 151.2
[M]- 220.18326 151.2
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

patents stripe