CID 2456577

796079-90-8

Structural Information

Molecular Formula
C11H15NO4
SMILES
CC1=C(NC(=C1C(=O)OC(C)C)C)C(=O)O
InChI
InChI=1S/C11H15NO4/c1-5(2)16-11(15)8-6(3)9(10(13)14)12-7(8)4/h5,12H,1-4H3,(H,13,14)
InChIKey
BUDAPQLSIBPJFI-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-propan-2-yloxycarbonyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

225.10011 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.107386 149.1
[M+Na]+ 248.089328 157.1
[M-H]- 224.092834 149.5
[M+NH4]+ 243.133933 166.8
[M+K]+ 264.063268 155.5
[M+H-H2O]+ 208.097370 143.8
[M+HCOO]- 270.098311 167.7
[M+CH3COO]- 284.113961 187.0
[M+Na-2H]- 246.074776 147.5
[M]+ 225.09956142 150.8
[M]- 225.10065858 150.8
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

No patent data available for this compound.