CID 585325

Tert-butyl 3,4,5-trimethyl-2-pyrrolecarboxylate

Structural Information

Molecular Formula
C12H19NO2
SMILES
CC1=C(NC(=C1C)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H19NO2/c1-7-8(2)10(13-9(7)3)11(14)15-12(4,5)6/h13H,1-6H3
InChIKey
JPUCLUDOOSRGFH-UHFFFAOYSA-N
Compound name
tert-butyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

209.14159 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.148866 148.5
[M+Na]+ 232.130808 157.5
[M-H]- 208.134314 150.3
[M+NH4]+ 227.175413 168.3
[M+K]+ 248.104748 155.5
[M+H-H2O]+ 192.138850 143.6
[M+HCOO]- 254.139791 168.1
[M+CH3COO]- 268.155441 187.0
[M+Na-2H]- 230.116256 150.0
[M]+ 209.14104142 150.9
[M]- 209.14213858 150.9
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

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