CID 86173291

151692-56-7

Structural Information

Molecular Formula
C10H6O3
SMILES
C#CC1=CC2=C(C=C1C=O)OCO2
InChI
InChI=1S/C10H6O3/c1-2-7-3-9-10(13-6-12-9)4-8(7)5-11/h1,3-5H,6H2
InChIKey
YBHOOJWTBANPKV-UHFFFAOYSA-N
Compound name
6-ethynyl-1,3-benzodioxole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

174.0317 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03898 131.2
[M+Na]+ 197.02092 144.0
[M-H]- 173.02442 135.4
[M+NH4]+ 192.06552 149.7
[M+K]+ 212.99486 140.8
[M+H-H2O]+ 157.02896 120.3
[M+HCOO]- 219.02990 148.2
[M+CH3COO]- 233.04555 186.5
[M+Na-2H]- 195.00637 138.2
[M]+ 174.03115 129.0
[M]- 174.03225 129.0
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