CID 104707

[1,1':4',1''-terphenyl]-4-carbonitrile, 4''-pentyl-

Structural Information

Molecular Formula
C24H23N
SMILES
CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C24H23N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h6-17H,2-5H2,1H3
InChIKey
AITQOXOBSMXBRV-UHFFFAOYSA-N
Compound name
4-[4-(4-pentylphenyl)phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

437
Patents

325.18304 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.19032 185.7
[M+Na]+ 348.17226 195.1
[M-H]- 324.17576 192.5
[M+NH4]+ 343.21686 197.8
[M+K]+ 364.14620 185.2
[M+H-H2O]+ 308.18030 169.9
[M+HCOO]- 370.18124 204.0
[M+CH3COO]- 384.19689 194.5
[M+Na-2H]- 346.15771 187.4
[M]+ 325.18249 180.9
[M]- 325.18359 180.9
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