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

6
Patents

203.05824 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 143.3
[M+Na]+ 226.04746 153.5
[M-H]- 202.05096 146.6
[M+NH4]+ 221.09206 159.9
[M+K]+ 242.02140 150.5
[M+H-H2O]+ 186.05550 131.3
[M+HCOO]- 248.05644 159.6
[M+CH3COO]- 262.07209 192.8
[M+Na-2H]- 224.03291 149.1
[M]+ 203.05769 139.4
[M]- 203.05879 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