CID 13500831

65766-97-4

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC1=CC=C(N1CC(=O)OC)C
InChI
InChI=1S/C9H13NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5H,6H2,1-3H3
InChIKey
UVBXXMJPMRHURY-UHFFFAOYSA-N
Compound name
methyl 2-(2,5-dimethylpyrrol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

167.09464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.101916 134.7
[M+Na]+ 190.083858 144.0
[M-H]- 166.087364 137.6
[M+NH4]+ 185.128463 156.4
[M+K]+ 206.057798 143.2
[M+H-H2O]+ 150.091900 129.0
[M+HCOO]- 212.092841 158.4
[M+CH3COO]- 226.108491 179.6
[M+Na-2H]- 188.069306 138.1
[M]+ 167.09409142 138.1
[M]- 167.09518858 138.1
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