CID 5481678

1-[[2-[6-(4-bromophenyl)imidazo[2,1-b]thiazol-3-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea

Structural Information

Molecular Formula
C20H15BrN6O3S2
SMILES
C1=CC(=CC=C1C2=CN3C(=CSC3=N2)CC(=O)NNC(=S)NC4=CC=C(C=C4)[N+](=O)[O-])Br
InChI
InChI=1S/C20H15BrN6O3S2/c21-13-3-1-12(2-4-13)17-10-26-16(11-32-20(26)23-17)9-18(28)24-25-19(31)22-14-5-7-15(8-6-14)27(29)30/h1-8,10-11H,9H2,(H,24,28)(H2,22,25,31)
InChIKey
JYNTWTRSOCECMC-UHFFFAOYSA-N
Compound name
1-[[2-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.98303 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.99031 191.5
[M+Na]+ 552.97225 199.9
[M-H]- 528.97575 202.6
[M+NH4]+ 548.01685 202.2
[M+K]+ 568.94619 182.2
[M+H-H2O]+ 512.98029 193.3
[M+HCOO]- 574.98123 205.6
[M+CH3COO]- 588.99688 232.5
[M+Na-2H]- 550.95770 198.4
[M]+ 529.98248 210.7
[M]- 529.98358 210.7
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.