CID 3787857

1-(4-cyanophenyl)-2,5-dimethylpyrrole

Structural Information

Molecular Formula
C13H12N2
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)C#N)C
InChI
InChI=1S/C13H12N2/c1-10-3-4-11(2)15(10)13-7-5-12(9-14)6-8-13/h3-8H,1-2H3
InChIKey
FNDFKQYZEDOHRC-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylpyrrol-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

196.10005 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.107326 144.5
[M+Na]+ 219.089268 156.3
[M-H]- 195.092774 149.2
[M+NH4]+ 214.133873 162.6
[M+K]+ 235.063208 150.9
[M+H-H2O]+ 179.097310 130.7
[M+HCOO]- 241.098251 164.8
[M+CH3COO]- 255.113901 156.9
[M+Na-2H]- 217.074716 148.0
[M]+ 196.09950142 140.3
[M]- 196.10059858 140.3
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