CID 2785416

20461-26-1

Structural Information

Molecular Formula
C13H12ClNO
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C=O
InChI
InChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
InChIKey
CEMZCIWXACIVOA-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

233.06075 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.068026 149.5
[M+Na]+ 256.049968 161.3
[M-H]- 232.053474 155.8
[M+NH4]+ 251.094573 169.5
[M+K]+ 272.023908 155.7
[M+H-H2O]+ 216.058010 143.2
[M+HCOO]- 278.058951 169.4
[M+CH3COO]- 292.074601 191.1
[M+Na-2H]- 254.035416 152.2
[M]+ 233.06020142 153.8
[M]- 233.06129858 153.8
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