CID 203488

Brn 2135317

Structural Information

Molecular Formula
C9H5BrCl2N2OS
SMILES
C1=C(C(=CC(=C1Cl)SC#N)Cl)NC(=O)CBr
InChI
InChI=1S/C9H5BrCl2N2OS/c10-3-9(15)14-7-1-6(12)8(16-4-13)2-5(7)11/h1-2H,3H2,(H,14,15)
InChIKey
HTBNJRXQYLKQJK-UHFFFAOYSA-N
Compound name
[4-[(2-bromoacetyl)amino]-2,5-dichlorophenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.8683 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.87558 153.6
[M+Na]+ 360.85752 169.4
[M-H]- 336.86102 159.0
[M+NH4]+ 355.90212 171.4
[M+K]+ 376.83146 154.5
[M+H-H2O]+ 320.86556 148.7
[M+HCOO]- 382.86650 161.8
[M+CH3COO]- 396.88215 212.7
[M+Na-2H]- 358.84297 156.6
[M]+ 337.86775 169.7
[M]- 337.86885 169.7
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.