CID 9579542

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

Structural Information

Molecular Formula
C13H13BrN4S2
SMILES
CC1=NSC(=C1Br)/C=N/NC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C13H13BrN4S2/c1-9-12(14)11(20-18-9)8-16-17-13(19)15-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,15,17,19)/b16-8+
InChIKey
LIPQGKWKZGFICH-LZYBPNLTSA-N
Compound name
1-benzyl-3-[(E)-(4-bromo-3-methyl-1,2-thiazol-5-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.9765 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.98378 157.6
[M+Na]+ 390.96572 169.2
[M-H]- 366.96922 166.8
[M+NH4]+ 386.01032 175.4
[M+K]+ 406.93966 154.1
[M+H-H2O]+ 350.97376 155.4
[M+HCOO]- 412.97470 172.9
[M+CH3COO]- 426.99035 214.4
[M+Na-2H]- 388.95117 161.6
[M]+ 367.97595 177.5
[M]- 367.97705 177.5
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.