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]+ 245.95828 135.5
[M+Na]+ 267.94022 147.6
[M-H]- 243.94372 141.9
[M+NH4]+ 262.98482 156.9
[M+K]+ 283.91416 135.3
[M+H-H2O]+ 227.94826 135.3
[M+HCOO]- 289.94920 152.5
[M+CH3COO]- 303.96485 190.5
[M+Na-2H]- 265.92567 139.6
[M]+ 244.95045 154.7
[M]- 244.95155 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.