CID 5384222

65899-49-2

Structural Information

Molecular Formula
C12H13NO2
SMILES
C=C/C=C/NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H13NO2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h2-9H,1,10H2,(H,13,14)/b9-3+
InChIKey
LSQDRSXFUSBRBP-YCRREMRBSA-N
Compound name
benzyl N-[(1E)-buta-1,3-dienyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

203.09464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 145.5
[M+Na]+ 226.08386 151.5
[M-H]- 202.08736 148.7
[M+NH4]+ 221.12846 164.1
[M+K]+ 242.05780 148.5
[M+H-H2O]+ 186.09190 138.9
[M+HCOO]- 248.09284 170.2
[M+CH3COO]- 262.10849 185.5
[M+Na-2H]- 224.06931 151.1
[M]+ 203.09409 145.6
[M]- 203.09519 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe