CID 3787857

119516-86-8

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]+ 197.10733 144.5
[M+Na]+ 219.08927 156.3
[M-H]- 195.09277 149.2
[M+NH4]+ 214.13387 162.6
[M+K]+ 235.06321 150.9
[M+H-H2O]+ 179.09731 130.7
[M+HCOO]- 241.09825 164.8
[M+CH3COO]- 255.11390 156.9
[M+Na-2H]- 217.07472 148.0
[M]+ 196.09950 140.3
[M]- 196.10060 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.