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 156.0
[M+Na]+ 271.10531 165.4
[M-H]- 247.10881 156.9
[M+NH4]+ 266.14991 171.6
[M+K]+ 287.07925 162.6
[M+H-H2O]+ 231.11335 143.0
[M+HCOO]- 293.11429 172.9
[M+CH3COO]- 307.12994 204.5
[M+Na-2H]- 269.09076 155.2
[M]+ 248.11554 153.8
[M]- 248.11664 153.8
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.