CID 9579541

1-[(e)-(4-bromo-3-methyl-isothiazol-5-yl)methyleneamino]-3-phenyl-thiourea

Structural Information

Molecular Formula
C12H11BrN4S2
SMILES
CC1=NSC(=C1Br)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C12H11BrN4S2/c1-8-11(13)10(19-17-8)7-14-16-12(18)15-9-5-3-2-4-6-9/h2-7H,1H3,(H2,15,16,18)/b14-7+
InChIKey
GDRAJBMJPOVUDC-VGOFMYFVSA-N
Compound name
1-[(E)-(4-bromo-3-methyl-1,2-thiazol-5-yl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.96085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.96813 153.6
[M+Na]+ 376.95007 165.6
[M-H]- 352.95357 163.0
[M+NH4]+ 371.99467 171.9
[M+K]+ 392.92401 150.7
[M+H-H2O]+ 336.95811 151.6
[M+HCOO]- 398.95905 169.2
[M+CH3COO]- 412.97470 211.7
[M+Na-2H]- 374.93552 158.0
[M]+ 353.96030 173.1
[M]- 353.96140 173.1
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.