CID 2106668

743440-54-2

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CC1=CC(=C(N1CCOC)C)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C13H16N2O3/c1-9-6-11(7-12(8-14)13(16)17)10(2)15(9)4-5-18-3/h6-7H,4-5H2,1-3H3,(H,16,17)/b12-7+
InChIKey
RUHQBZZARREQTJ-KPKJPENVSA-N
Compound name
(E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.11609 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 154.6
[M+Na]+ 271.10531 163.6
[M+NH4]+ 266.14991 156.6
[M+K]+ 287.07925 158.0
[M-H]- 247.10881 146.0
[M+Na-2H]- 269.09076 154.2
[M]+ 248.11554 152.3
[M]- 248.11664 152.3
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

No patent data available for this compound.