CID 25301

1-(4-chlorophenyl)-1-phenyl-2-propynyl carbamate

Structural Information

Molecular Formula
C16H12ClNO2
SMILES
C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N
InChI
InChI=1S/C16H12ClNO2/c1-2-16(20-15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h1,3-11H,(H2,18,19)
InChIKey
SXHWIUYWGJFLKB-UHFFFAOYSA-N
Compound name
[1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.05566 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.062936 172.5
[M+Na]+ 308.044878 182.7
[M-H]- 284.048384 176.3
[M+NH4]+ 303.089483 186.3
[M+K]+ 324.018818 174.8
[M+H-H2O]+ 268.052920 160.0
[M+HCOO]- 330.053861 184.7
[M+CH3COO]- 344.069511 205.5
[M+Na-2H]- 306.030326 175.2
[M]+ 285.05511142 167.7
[M]- 285.05620858 167.7
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