CID 2735561

4-(4-bromo-2,6-dimethylphenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C9H12BrN3S
SMILES
CC1=CC(=CC(=C1NC(=S)NN)C)Br
InChI
InChI=1S/C9H12BrN3S/c1-5-3-7(10)4-6(2)8(5)12-9(14)13-11/h3-4H,11H2,1-2H3,(H2,12,13,14)
InChIKey
DILNFZLORSLUJR-UHFFFAOYSA-N
Compound name
1-amino-3-(4-bromo-2,6-dimethylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

272.99353 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.00081 144.0
[M+Na]+ 295.98275 154.7
[M-H]- 271.98625 150.0
[M+NH4]+ 291.02735 163.7
[M+K]+ 311.95669 140.8
[M+H-H2O]+ 255.99079 142.0
[M+HCOO]- 317.99173 161.8
[M+CH3COO]- 332.00738 200.7
[M+Na-2H]- 293.96820 147.4
[M]+ 272.99298 160.5
[M]- 272.99408 160.5
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

patents stripe