CID 496124

Nsc680102

Structural Information

Molecular Formula
C20H18N4O3
SMILES
C1=CC=C(C=C1)COC(=O)N2C(C(=O)N=C2N)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C20H18N4O3/c21-19-23-18(25)17(10-14-11-22-16-9-5-4-8-15(14)16)24(19)20(26)27-12-13-6-2-1-3-7-13/h1-9,11,17,22H,10,12H2,(H2,21,23,25)
InChIKey
IJCVNIZXCWRNKZ-UHFFFAOYSA-N
Compound name
benzyl 2-amino-4-(1H-indol-3-ylmethyl)-5-oxo-4H-imidazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.13788 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14516 183.9
[M+Na]+ 385.12710 192.3
[M-H]- 361.13060 190.4
[M+NH4]+ 380.17170 195.5
[M+K]+ 401.10104 186.1
[M+H-H2O]+ 345.13514 174.2
[M+HCOO]- 407.13608 203.8
[M+CH3COO]- 421.15173 193.8
[M+Na-2H]- 383.11255 183.9
[M]+ 362.13733 184.7
[M]- 362.13843 184.7
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.