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

286
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

literature stripe

Patent stripe

patents stripe