CID 24208971

Dimethyl 1-(2-isopropylphenyl)-2-methyl-1h-pyrrole-3,4-dicarboxylate

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1=C(C(=CN1C2=CC=CC=C2C(C)C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C18H21NO4/c1-11(2)13-8-6-7-9-15(13)19-10-14(17(20)22-4)16(12(19)3)18(21)23-5/h6-11H,1-5H3
InChIKey
QKGDYFLHBUZHJK-UHFFFAOYSA-N
Compound name
dimethyl 2-methyl-1-(2-propan-2-ylphenyl)pyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 172.9
[M+Na]+ 338.13628 180.8
[M-H]- 314.13978 179.1
[M+NH4]+ 333.18088 188.3
[M+K]+ 354.11022 178.9
[M+H-H2O]+ 298.14432 165.4
[M+HCOO]- 360.14526 193.7
[M+CH3COO]- 374.16091 209.0
[M+Na-2H]- 336.12173 170.3
[M]+ 315.14651 178.7
[M]- 315.14761 178.7
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.