CID 2474328

1613051-36-7

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC1=CC(=C(N1C2=NOC(=C2)C)C)/C=C/C(=O)O
InChI
InChI=1S/C13H14N2O3/c1-8-6-11(4-5-13(16)17)10(3)15(8)12-7-9(2)18-14-12/h4-7H,1-3H3,(H,16,17)/b5-4+
InChIKey
KNWXGLFNPYEIDZ-SNAWJCMRSA-N
Compound name
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

246.10045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 153.6
[M+Na]+ 269.08967 164.8
[M-H]- 245.09317 158.8
[M+NH4]+ 264.13427 170.6
[M+K]+ 285.06361 162.3
[M+H-H2O]+ 229.09771 147.1
[M+HCOO]- 291.09865 176.3
[M+CH3COO]- 305.11430 191.2
[M+Na-2H]- 267.07512 154.3
[M]+ 246.09990 158.9
[M]- 246.10100 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe