CID 123595

Lactaroviolin

Structural Information

Molecular Formula
C15H14O
SMILES
CC1=C2C=CC(=C2C=C(C=C1)C(=C)C)C=O
InChI
InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3
InChIKey
PUEUPUYRYIOTKZ-UHFFFAOYSA-N
Compound name
4-methyl-7-prop-1-en-2-ylazulene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

210.10446 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.11174 143.3
[M+Na]+ 233.09368 151.9
[M-H]- 209.09718 150.1
[M+NH4]+ 228.13828 164.4
[M+K]+ 249.06762 151.7
[M+H-H2O]+ 193.10172 139.7
[M+HCOO]- 255.10266 166.8
[M+CH3COO]- 269.11831 192.3
[M+Na-2H]- 231.07913 146.7
[M]+ 210.10391 143.7
[M]- 210.10501 143.7
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