CID 3423

120934-96-5

Structural Information

Molecular Formula
C22H21NO3
SMILES
CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3
InChI
InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3
InChIKey
MDMWHKZANMNXTF-UHFFFAOYSA-N
Compound name
methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

113
References

107
Patents

347.15213 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 184.9
[M+Na]+ 370.14135 198.8
[M+NH4]+ 365.18595 191.4
[M+K]+ 386.11529 193.5
[M-H]- 346.14485 189.2
[M+Na-2H]- 368.12680 192.6
[M]+ 347.15158 188.1
[M]- 347.15268 188.1
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

patents stripe