CID 39870060

2-bromo-5-methoxybenzene-1-carbothioamide

Structural Information

Molecular Formula
C8H8BrNOS
SMILES
COC1=CC(=C(C=C1)Br)C(=S)N
InChI
InChI=1S/C8H8BrNOS/c1-11-5-2-3-7(9)6(4-5)8(10)12/h2-4H,1H3,(H2,10,12)
InChIKey
HJNMFXMNMSKPPG-UHFFFAOYSA-N
Compound name
2-bromo-5-methoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.951 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.958276 135.5
[M+Na]+ 267.940218 147.6
[M-H]- 243.943724 141.9
[M+NH4]+ 262.984823 156.9
[M+K]+ 283.914158 135.3
[M+H-H2O]+ 227.948260 135.3
[M+HCOO]- 289.949201 152.5
[M+CH3COO]- 303.964851 190.5
[M+Na-2H]- 265.925666 139.6
[M]+ 244.95045142 154.7
[M]- 244.95154858 154.7
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.