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

0
Patents

285.05566 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06294 172.5
[M+Na]+ 308.04488 182.7
[M-H]- 284.04838 176.3
[M+NH4]+ 303.08948 186.3
[M+K]+ 324.01882 174.8
[M+H-H2O]+ 268.05292 160.0
[M+HCOO]- 330.05386 184.7
[M+CH3COO]- 344.06951 205.5
[M+Na-2H]- 306.03033 175.2
[M]+ 285.05511 167.7
[M]- 285.05621 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