CID 182360

Tert-butyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC1=C(NC(=C1C(=O)C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H19NO3/c1-7-10(9(3)15)8(2)14-11(7)12(16)17-13(4,5)6/h14H,1-6H3
InChIKey
ANUXYJVRWSTYSY-UHFFFAOYSA-N
Compound name
tert-butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

237.13649 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 154.1
[M+Na]+ 260.12571 162.6
[M-H]- 236.12921 155.9
[M+NH4]+ 255.17031 172.5
[M+K]+ 276.09965 160.8
[M+H-H2O]+ 220.13375 149.1
[M+HCOO]- 282.13469 172.8
[M+CH3COO]- 296.15034 192.1
[M+Na-2H]- 258.11116 154.1
[M]+ 237.13594 157.0
[M]- 237.13704 157.0
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

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