CID 21350391

3-carbamoyl-2-phenylpropionaldehyde

Structural Information

Molecular Formula
C10H11NO3
SMILES
C1=CC=C(C=C1)C(COC(=O)N)C=O
InChI
InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)
InChIKey
XUCMSYZLYLONTH-UHFFFAOYSA-N
Compound name
(3-oxo-2-phenylpropyl) carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

27
Patents

193.0739 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.08118 141.1
[M+Na]+ 216.06312 147.1
[M-H]- 192.06662 144.0
[M+NH4]+ 211.10772 159.6
[M+K]+ 232.03706 145.9
[M+H-H2O]+ 176.07116 134.6
[M+HCOO]- 238.07210 164.8
[M+CH3COO]- 252.08775 183.9
[M+Na-2H]- 214.04857 145.4
[M]+ 193.07335 141.1
[M]- 193.07445 141.1
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