CID 117804886

Apn-bcn

Structural Information

Molecular Formula
C20H18N2O2
SMILES
C1CC2C(C2COC(=O)NC3=CC=C(C=C3)C#CC#N)CCC#C1
InChI
InChI=1S/C20H18N2O2/c21-13-5-6-15-9-11-16(12-10-15)22-20(23)24-14-19-17-7-3-1-2-4-8-18(17)19/h9-12,17-19H,3-4,7-8,14H2,(H,22,23)
InChIKey
WTBFSPHYGKPNMH-UHFFFAOYSA-N
Compound name
9-bicyclo[6.1.0]non-4-ynylmethyl N-[4-(2-cyanoethynyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

318.13684 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.144116 149.8
[M+Na]+ 341.126058 158.0
[M-H]- 317.129564 153.1
[M+NH4]+ 336.170663 154.3
[M+K]+ 357.099998 153.3
[M+H-H2O]+ 301.134100 144.7
[M+HCOO]- 363.135041 155.0
[M+CH3COO]- 377.150691 153.3
[M+Na-2H]- 339.111506 150.3
[M]+ 318.13629142 147.8
[M]- 318.13738858 147.8
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

patents stripe