CID 2478622

3-[1-(4-chlorophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]-3-oxopropanenitrile

Structural Information

Molecular Formula
C15H13ClN2O
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C(=O)CC#N
InChI
InChI=1S/C15H13ClN2O/c1-10-9-14(15(19)7-8-17)11(2)18(10)13-5-3-12(16)4-6-13/h3-6,9H,7H2,1-2H3
InChIKey
LIYAMILFMNETHF-UHFFFAOYSA-N
Compound name
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.07166 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07894 163.1
[M+Na]+ 295.06088 175.6
[M-H]- 271.06438 167.7
[M+NH4]+ 290.10548 179.2
[M+K]+ 311.03482 168.4
[M+H-H2O]+ 255.06892 149.6
[M+HCOO]- 317.06986 178.0
[M+CH3COO]- 331.08551 209.4
[M+Na-2H]- 293.04633 163.2
[M]+ 272.07111 161.7
[M]- 272.07221 161.7
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.