CID 206354

Allophanic acid, benzyl ester

Structural Information

Molecular Formula
C9H10N2O3
SMILES
C1=CC=C(C=C1)COC(=O)NC(=O)N
InChI
InChI=1S/C9H10N2O3/c10-8(12)11-9(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey
OPNZKSWUAFBELV-UHFFFAOYSA-N
Compound name
benzyl N-carbamoylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

194.06914 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.076416 140.5
[M+Na]+ 217.058358 146.3
[M-H]- 193.061864 143.7
[M+NH4]+ 212.102963 158.8
[M+K]+ 233.032298 145.3
[M+H-H2O]+ 177.066400 133.8
[M+HCOO]- 239.067341 165.6
[M+CH3COO]- 253.082991 184.7
[M+Na-2H]- 215.043806 145.7
[M]+ 194.06859142 139.2
[M]- 194.06968858 139.2
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