CID 21278433

104501-20-4

Structural Information

Molecular Formula
C9H9NO2
SMILES
COC(=O)C1=CC=CN1CC#C
InChI
InChI=1S/C9H9NO2/c1-3-6-10-7-4-5-8(10)9(11)12-2/h1,4-5,7H,6H2,2H3
InChIKey
VNKWOKZOSNWEPI-UHFFFAOYSA-N
Compound name
methyl 1-prop-2-ynylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

163.06332 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 133.3
[M+Na]+ 186.05254 144.0
[M-H]- 162.05604 134.2
[M+NH4]+ 181.09714 152.1
[M+K]+ 202.02648 141.2
[M+H-H2O]+ 146.06058 120.8
[M+HCOO]- 208.06152 151.1
[M+CH3COO]- 222.07717 185.4
[M+Na-2H]- 184.03799 136.5
[M]+ 163.06277 129.9
[M]- 163.06387 129.9
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