CID 45836355

1057940-55-2

Structural Information

Molecular Formula
C11H9NO3
SMILES
C#CCNC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H9NO3/c1-2-5-12-11(13)8-3-4-9-10(6-8)15-7-14-9/h1,3-4,6H,5,7H2,(H,12,13)
InChIKey
DJPBGUXGALVGCW-UHFFFAOYSA-N
Compound name
N-prop-2-ynyl-1,3-benzodioxole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

203.05824 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 143.3
[M+Na]+ 226.047458 153.5
[M-H]- 202.050964 146.6
[M+NH4]+ 221.092063 159.9
[M+K]+ 242.021398 150.5
[M+H-H2O]+ 186.055500 131.3
[M+HCOO]- 248.056441 159.6
[M+CH3COO]- 262.072091 192.8
[M+Na-2H]- 224.032906 149.1
[M]+ 203.05769142 139.4
[M]- 203.05878858 139.4
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