CID 461160

162151-94-2

Structural Information

Molecular Formula
C19H23NO4
SMILES
CCCCN1C(=C(C(=C1C2=CC=CC=C2)C(=O)OC)C(=O)OC)C
InChI
InChI=1S/C19H23NO4/c1-5-6-12-20-13(2)15(18(21)23-3)16(19(22)24-4)17(20)14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-4H3
InChIKey
ZWDUMKJFZANDEY-UHFFFAOYSA-N
Compound name
dimethyl 1-butyl-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.16272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17000 178.1
[M+Na]+ 352.15194 185.9
[M-H]- 328.15544 184.1
[M+NH4]+ 347.19654 193.0
[M+K]+ 368.12588 183.2
[M+H-H2O]+ 312.15998 170.2
[M+HCOO]- 374.16092 199.6
[M+CH3COO]- 388.17657 211.1
[M+Na-2H]- 350.13739 176.1
[M]+ 329.16217 184.8
[M]- 329.16327 184.8
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.