CID 639851

3-formylguaiazulene

Structural Information

Molecular Formula

C₁₆H₁₈O

SMILES

CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)C=O

InChI

InChI=1S/C16H18O/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-10H,1-4H3

InChIKey

CDVRGGMPPUFSFH-UHFFFAOYSA-N

Compound name

3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 226.13577 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.143046	147.9
[M+Na]+	249.124988	156.7
[M-H]-	225.128494	154.8
[M+NH4]+	244.169593	168.8
[M+K]+	265.098928	157.0
[M+H-H2O]+	209.133030	144.4
[M+HCOO]-	271.133971	170.9
[M+CH3COO]-	285.149621	197.0
[M+Na-2H]-	247.110436	150.2
[M]+	226.13522142	149.7
[M]-	226.13631858	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe