CID 4962533

855991-76-3

Structural Information

Molecular Formula
C11H12N2O3
SMILES
CC1=CC(=C(N1C2=NOC(=C2)C)C)C(=O)O
InChI
InChI=1S/C11H12N2O3/c1-6-4-9(11(14)15)8(3)13(6)10-5-7(2)16-12-10/h4-5H,1-3H3,(H,14,15)
InChIKey
VZCAPDCBGHRAFS-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0848 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.092076 144.9
[M+Na]+ 243.074018 156.6
[M-H]- 219.077524 150.4
[M+NH4]+ 238.118623 163.0
[M+K]+ 259.047958 155.2
[M+H-H2O]+ 203.082060 138.7
[M+HCOO]- 265.083001 168.0
[M+CH3COO]- 279.098651 186.7
[M+Na-2H]- 241.059466 146.7
[M]+ 220.08425142 150.3
[M]- 220.08534858 150.3
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.