CID 202507

10473-74-2

Structural Information

Molecular Formula
C16H12BrNO2
SMILES
C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Br)OC(=O)N
InChI
InChI=1S/C16H12BrNO2/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
JBRPLHGXXKJGFE-UHFFFAOYSA-N
Compound name
[1-(4-bromophenyl)-1-phenylprop-2-ynyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.00513 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01241 174.8
[M+Na]+ 351.99435 186.5
[M-H]- 327.99785 179.4
[M+NH4]+ 347.03895 189.3
[M+K]+ 367.96829 172.6
[M+H-H2O]+ 312.00239 167.2
[M+HCOO]- 374.00333 190.8
[M+CH3COO]- 388.01898 210.1
[M+Na-2H]- 349.97980 178.5
[M]+ 329.00458 184.7
[M]- 329.00568 184.7
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