CID 9579536

1-[(e)-(4-bromo-3-methyl-isothiazol-5-yl)methyleneamino]-3-(2-hydroxyethyl)thiourea

Structural Information

Molecular Formula
C8H11BrN4OS2
SMILES
CC1=NSC(=C1Br)/C=N/NC(=S)NCCO
InChI
InChI=1S/C8H11BrN4OS2/c1-5-7(9)6(16-13-5)4-11-12-8(15)10-2-3-14/h4,14H,2-3H2,1H3,(H2,10,12,15)/b11-4+
InChIKey
IGRIJYISCFLSFG-NYYWCZLTSA-N
Compound name
1-[(E)-(4-bromo-3-methyl-1,2-thiazol-5-yl)methylideneamino]-3-(2-hydroxyethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.95578 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.96306 145.1
[M+Na]+ 344.94500 156.3
[M-H]- 320.94850 150.0
[M+NH4]+ 339.98960 163.7
[M+K]+ 360.91894 141.6
[M+H-H2O]+ 304.95304 142.9
[M+HCOO]- 366.95398 158.6
[M+CH3COO]- 380.96963 204.5
[M+Na-2H]- 342.93045 148.3
[M]+ 321.95523 164.4
[M]- 321.95633 164.4
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.