CID 473956

178979-37-8

Structural Information

Molecular Formula
C21H22N4O4S
SMILES
CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=CC=C2)SC3=CC=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H22N4O4S/c1-14(2)19-20(30-17-10-6-9-16(11-17)25(27)28)24(12-15-7-4-3-5-8-15)18(23-19)13-29-21(22)26/h3-11,14H,12-13H2,1-2H3,(H2,22,26)
InChIKey
ZZNIXWBTYQDWND-UHFFFAOYSA-N
Compound name
[1-benzyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

426.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14345 200.1
[M+Na]+ 449.12539 204.4
[M-H]- 425.12889 207.2
[M+NH4]+ 444.16999 207.6
[M+K]+ 465.09933 195.1
[M+H-H2O]+ 409.13343 194.4
[M+HCOO]- 471.13437 216.3
[M+CH3COO]- 485.15002 221.8
[M+Na-2H]- 447.11084 199.5
[M]+ 426.13562 201.5
[M]- 426.13672 201.5
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.