CID 9799646

Rwj-37868

Structural Information

Molecular Formula
C21H25ClN2O2
SMILES
CC1=C(N(C(=C1C(=O)CN2CCCCC2)C)C)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H25ClN2O2/c1-14-19(18(25)13-24-11-5-4-6-12-24)15(2)23(3)20(14)21(26)16-7-9-17(22)10-8-16/h7-10H,4-6,11-13H2,1-3H3
InChIKey
BCRATZJXVPSAOZ-UHFFFAOYSA-N
Compound name
1-[5-(4-chlorobenzoyl)-1,2,4-trimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

372.16046 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16774 190.2
[M+Na]+ 395.14968 197.0
[M-H]- 371.15318 196.9
[M+NH4]+ 390.19428 202.2
[M+K]+ 411.12362 190.7
[M+H-H2O]+ 355.15772 180.9
[M+HCOO]- 417.15866 201.4
[M+CH3COO]- 431.17431 218.6
[M+Na-2H]- 393.13513 184.9
[M]+ 372.15991 191.0
[M]- 372.16101 191.0
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