CID 9555907

Nsc650815

Structural Information

Molecular Formula
C27H25ClN4OS
SMILES
CC(C)C(C(=O)N/N=C/C1=CC=C(C=C1)Cl)SC2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H25ClN4OS/c1-18(2)25(26(33)32-29-17-19-13-15-22(28)16-14-19)34-27-30-23(20-9-5-3-6-10-20)24(31-27)21-11-7-4-8-12-21/h3-18,25H,1-2H3,(H,30,31)(H,32,33)/b29-17+
InChIKey
FJTSPNNKJFEJEL-STBIYBPSSA-N
Compound name
N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.14377 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.15105 216.8
[M+Na]+ 511.13299 221.9
[M-H]- 487.13649 226.6
[M+NH4]+ 506.17759 223.3
[M+K]+ 527.10693 213.0
[M+H-H2O]+ 471.14103 206.1
[M+HCOO]- 533.14197 227.8
[M+CH3COO]- 547.15762 223.7
[M+Na-2H]- 509.11844 214.1
[M]+ 488.14322 219.8
[M]- 488.14432 219.8
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.