CID 24212717

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

Structural Information

Molecular Formula
C16H16ClNO4
SMILES
CC1=C(C=CC=C1Cl)N2C=C(C(=C2C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C16H16ClNO4/c1-9-12(17)6-5-7-13(9)18-8-11(15(19)21-3)14(10(18)2)16(20)22-4/h5-8H,1-4H3
InChIKey
IEYXFDKUDYNQJW-UHFFFAOYSA-N
Compound name
dimethyl 1-(3-chloro-2-methylphenyl)-2-methylpyrrole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08406 169.6
[M+Na]+ 344.06600 180.4
[M-H]- 320.06950 176.4
[M+NH4]+ 339.11060 186.1
[M+K]+ 360.03994 176.6
[M+H-H2O]+ 304.07404 163.3
[M+HCOO]- 366.07498 187.5
[M+CH3COO]- 380.09063 207.1
[M+Na-2H]- 342.05145 168.2
[M]+ 321.07623 177.8
[M]- 321.07733 177.8
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.