CID 9579539

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

Structural Information

Molecular Formula
C9H13BrN4OS2
SMILES
CC1=NSC(=C1Br)/C=N/NC(=S)NCCOC
InChI
InChI=1S/C9H13BrN4OS2/c1-6-8(10)7(17-14-6)5-12-13-9(16)11-3-4-15-2/h5H,3-4H2,1-2H3,(H2,11,13,16)/b12-5+
InChIKey
PHWXHERZKNGNCD-LFYBBSHMSA-N
Compound name
1-[(E)-(4-bromo-3-methyl-1,2-thiazol-5-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.9714 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.97868 149.3
[M+Na]+ 358.96062 160.7
[M-H]- 334.96412 155.5
[M+NH4]+ 354.00522 168.2
[M+K]+ 374.93456 146.6
[M+H-H2O]+ 318.96866 146.8
[M+HCOO]- 380.96960 164.0
[M+CH3COO]- 394.98525 209.5
[M+Na-2H]- 356.94607 152.5
[M]+ 335.97085 170.7
[M]- 335.97195 170.7
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.