CID 93891

58743-76-3

Structural Information

Molecular Formula
C16H15N
SMILES
CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3
InChIKey
XFMPTZWVMVMELB-UHFFFAOYSA-N
Compound name
4-(4-propylphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

436
Patents

221.12045 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.12773 153.8
[M+Na]+ 244.10967 164.1
[M-H]- 220.11317 159.3
[M+NH4]+ 239.15427 170.4
[M+K]+ 260.08361 157.6
[M+H-H2O]+ 204.11771 140.3
[M+HCOO]- 266.11865 173.8
[M+CH3COO]- 280.13430 202.7
[M+Na-2H]- 242.09512 158.7
[M]+ 221.11990 149.1
[M]- 221.12100 149.1
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