CID 155308

1-azulenecarboxaldehyde, 7-ethyl-4-methyl-

Structural Information

Molecular Formula
C14H14O
SMILES
CCC1=CC2=C(C=CC2=C(C=C1)C)C=O
InChI
InChI=1S/C14H14O/c1-3-11-5-4-10(2)13-7-6-12(9-15)14(13)8-11/h4-9H,3H2,1-2H3
InChIKey
XFHWXYVBANNUFH-UHFFFAOYSA-N
Compound name
7-ethyl-4-methylazulene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.10446 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.11174 140.2
[M+Na]+ 221.09368 149.2
[M-H]- 197.09718 146.9
[M+NH4]+ 216.13828 161.9
[M+K]+ 237.06762 149.2
[M+H-H2O]+ 181.10172 136.6
[M+HCOO]- 243.10266 164.7
[M+CH3COO]- 257.11831 189.5
[M+Na-2H]- 219.07913 145.2
[M]+ 198.10391 141.5
[M]- 198.10501 141.5
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

No patent data available for this compound.