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

53
Patents

318.13684 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14412 149.8
[M+Na]+ 341.12606 158.0
[M-H]- 317.12956 153.1
[M+NH4]+ 336.17066 154.3
[M+K]+ 357.10000 153.3
[M+H-H2O]+ 301.13410 144.7
[M+HCOO]- 363.13504 155.0
[M+CH3COO]- 377.15069 153.3
[M+Na-2H]- 339.11151 150.3
[M]+ 318.13629 147.8
[M]- 318.13739 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