CID 25201359

Hydroxy-beta-cyclocitral

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C=O
InChI
InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1
InChIKey
SWPMTVXRLXPNDP-MRVPVSSYSA-N
Compound name
(4R)-4-hydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

168.11504 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 134.2
[M+Na]+ 191.104258 142.8
[M-H]- 167.107764 137.1
[M+NH4]+ 186.148863 156.9
[M+K]+ 207.078198 141.0
[M+H-H2O]+ 151.112300 130.5
[M+HCOO]- 213.113241 154.8
[M+CH3COO]- 227.128891 178.6
[M+Na-2H]- 189.089706 138.9
[M]+ 168.11449142 133.5
[M]- 168.11558858 133.5
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