CID 9555906

Nsc650814

Structural Information

Molecular Formula
C27H25N5O3S
SMILES
CC(C)C(C(=O)N/N=C/C1=CC=C(C=C1)[N+](=O)[O-])SC2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H25N5O3S/c1-18(2)25(26(33)31-28-17-19-13-15-22(16-14-19)32(34)35)36-27-29-23(20-9-5-3-6-10-20)24(30-27)21-11-7-4-8-12-21/h3-18,25H,1-2H3,(H,29,30)(H,31,33)/b28-17+
InChIKey
GOFSCAUHNXGMPD-OGLMXYFKSA-N
Compound name
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.16782 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.17510 216.3
[M+Na]+ 522.15704 217.2
[M-H]- 498.16054 225.8
[M+NH4]+ 517.20164 219.6
[M+K]+ 538.13098 206.3
[M+H-H2O]+ 482.16508 208.8
[M+HCOO]- 544.16602 232.2
[M+CH3COO]- 558.18167 236.9
[M+Na-2H]- 520.14249 217.1
[M]+ 499.16727 214.2
[M]- 499.16837 214.2
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.