CID 2240581

1-(4-bromo-2-chlorophenyl)-3-methylthiourea

Structural Information

Molecular Formula
C8H8BrClN2S
SMILES
CNC(=S)NC1=C(C=C(C=C1)Br)Cl
InChI
InChI=1S/C8H8BrClN2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)
InChIKey
LXSVLJOSFCRPPA-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-chlorophenyl)-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.928 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.93528 141.2
[M+Na]+ 300.91722 153.6
[M-H]- 276.92072 147.9
[M+NH4]+ 295.96182 162.2
[M+K]+ 316.89116 138.9
[M+H-H2O]+ 260.92526 141.5
[M+HCOO]- 322.92620 155.1
[M+CH3COO]- 336.94185 196.1
[M+Na-2H]- 298.90267 146.3
[M]+ 277.92745 160.9
[M]- 277.92855 160.9
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