CID 13431773

3-(2-phenylethynyl)aniline

Structural Information

Molecular Formula
C14H11N
SMILES
C1=CC=C(C=C1)C#CC2=CC(=CC=C2)N
InChI
InChI=1S/C14H11N/c15-14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,15H2
InChIKey
BOKCJGOOHNNDCL-UHFFFAOYSA-N
Compound name
3-(2-phenylethynyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

193.08914 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09642 149.2
[M+Na]+ 216.07836 159.3
[M-H]- 192.08186 153.0
[M+NH4]+ 211.12296 165.8
[M+K]+ 232.05230 152.0
[M+H-H2O]+ 176.08640 136.3
[M+HCOO]- 238.08734 167.9
[M+CH3COO]- 252.10299 160.1
[M+Na-2H]- 214.06381 154.1
[M]+ 193.08859 140.8
[M]- 193.08969 140.8
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