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]+ 175.038976 131.2
[M+Na]+ 197.020918 144.0
[M-H]- 173.024424 135.4
[M+NH4]+ 192.065523 149.7
[M+K]+ 212.994858 140.8
[M+H-H2O]+ 157.028960 120.3
[M+HCOO]- 219.029901 148.2
[M+CH3COO]- 233.045551 186.5
[M+Na-2H]- 195.006366 138.2
[M]+ 174.03115142 129.0
[M]- 174.03224858 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