CID 4104801

Piperonyl n-(4-bromophenyl)carbamate

Structural Information

Molecular Formula
C15H12BrNO4
SMILES
C1OC2=C(O1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C15H12BrNO4/c16-11-2-4-12(5-3-11)17-15(18)19-8-10-1-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H,17,18)
InChIKey
JRUBMKMKAOAQLU-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethyl N-(4-bromophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

348.99496 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00224 173.9
[M+Na]+ 371.98418 183.7
[M-H]- 347.98768 185.0
[M+NH4]+ 367.02878 190.4
[M+K]+ 387.95812 175.4
[M+H-H2O]+ 331.99222 172.9
[M+HCOO]- 393.99316 193.6
[M+CH3COO]- 408.00881 206.3
[M+Na-2H]- 369.96963 180.4
[M]+ 348.99441 195.3
[M]- 348.99551 195.3
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