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]+ 226.10739 149.1
[M+Na]+ 248.08933 157.1
[M-H]- 224.09283 149.5
[M+NH4]+ 243.13393 166.8
[M+K]+ 264.06327 155.5
[M+H-H2O]+ 208.09737 143.8
[M+HCOO]- 270.09831 167.7
[M+CH3COO]- 284.11396 187.0
[M+Na-2H]- 246.07478 147.5
[M]+ 225.09956 150.8
[M]- 225.10066 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.