CID 3563804

152120-55-3

Structural Information

Molecular Formula
C20H18N4O4
SMILES
C1=CC=C(C=C1)COC(=O)NC(=NC(=O)OCC2=CC=CC=C2)N3C=CC=N3
InChI
InChI=1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26)
InChIKey
NRBUVVTTYMTSKM-UHFFFAOYSA-N
Compound name
benzyl N-[phenylmethoxycarbonylamino(pyrazol-1-yl)methylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

262
Patents

378.1328 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14008 187.5
[M+Na]+ 401.12202 190.9
[M-H]- 377.12552 195.6
[M+NH4]+ 396.16662 197.1
[M+K]+ 417.09596 188.1
[M+H-H2O]+ 361.13006 175.8
[M+HCOO]- 423.13100 211.2
[M+CH3COO]- 437.14665 217.4
[M+Na-2H]- 399.10747 190.8
[M]+ 378.13225 189.2
[M]- 378.13335 189.2
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

No patent data available for this compound.