CID 9571644

Nsc694238

Structural Information

Molecular Formula
C27H24Br2N6O3S
SMILES
CC1=CC(=NC(=N1)SCC(=O)N/N=C/C(=C/C2=CC=CC=C2)/Br)OCC(=O)N/N=C/C(=C/C3=CC=CC=C3)/Br
InChI
InChI=1S/C27H24Br2N6O3S/c1-19-12-26(38-17-24(36)34-30-15-22(28)13-20-8-4-2-5-9-20)33-27(32-19)39-18-25(37)35-31-16-23(29)14-21-10-6-3-7-11-21/h2-16H,17-18H2,1H3,(H,34,36)(H,35,37)/b22-13-,23-14-,30-15+,31-16+
InChIKey
KZXIZYXSHGCLHG-JMHICSSYSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[2-[2-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl]oxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.99976 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.00704 202.0
[M+Na]+ 692.98898 204.9
[M-H]- 668.99248 210.8
[M+NH4]+ 688.03358 205.9
[M+K]+ 708.96292 187.2
[M+H-H2O]+ 652.99702 203.6
[M+HCOO]- 714.99796 213.1
[M+CH3COO]- 729.01361 261.2
[M+Na-2H]- 690.97443 205.2
[M]+ 669.99921 236.7
[M]- 670.00031 236.7
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.