CID 86639542

3,3-dimethyl-1,3-dihydroisobenzofuran-5-carbaldehyde

Structural Information

Molecular Formula
C11H12O2
SMILES
CC1(C2=C(CO1)C=CC(=C2)C=O)C
InChI
InChI=1S/C11H12O2/c1-11(2)10-5-8(6-12)3-4-9(10)7-13-11/h3-6H,7H2,1-2H3
InChIKey
AFCUNSBUPXWWBE-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1H-2-benzofuran-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

176.08372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 134.3
[M+Na]+ 199.07294 144.5
[M-H]- 175.07644 140.2
[M+NH4]+ 194.11754 158.6
[M+K]+ 215.04688 143.1
[M+H-H2O]+ 159.08098 130.1
[M+HCOO]- 221.08192 157.2
[M+CH3COO]- 235.09757 180.0
[M+Na-2H]- 197.05839 142.0
[M]+ 176.08317 136.9
[M]- 176.08427 136.9
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