CID 75557

2449-05-0

Structural Information

Molecular Formula
C16H14N2O4
SMILES
C1=CC=C(C=C1)COC(=O)N=NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
IRJKSAIGIYODAN-UHFFFAOYSA-N
Compound name
benzyl N-phenylmethoxycarbonyliminocarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1519
Patents

298.09537 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.102646 167.2
[M+Na]+ 321.084588 172.3
[M-H]- 297.088094 176.1
[M+NH4]+ 316.129193 182.3
[M+K]+ 337.058528 171.2
[M+H-H2O]+ 281.092630 157.7
[M+HCOO]- 343.093571 195.4
[M+CH3COO]- 357.109221 207.2
[M+Na-2H]- 319.070036 173.5
[M]+ 298.09482142 171.1
[M]- 298.09591858 171.1
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