CID 63796412

3-bromothiophene-2-carbonyl isothiocyanate

Structural Information

Molecular Formula
C6H2BrNOS2
SMILES
C1=CSC(=C1Br)C(=O)N=C=S
InChI
InChI=1S/C6H2BrNOS2/c7-4-1-2-11-5(4)6(9)8-3-10/h1-2H
InChIKey
BQECXOBHUFFGHJ-UHFFFAOYSA-N
Compound name
3-bromothiophene-2-carbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.87611 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.88339 129.7
[M+Na]+ 269.86533 144.1
[M-H]- 245.86883 138.2
[M+NH4]+ 264.90993 153.9
[M+K]+ 285.83927 131.3
[M+H-H2O]+ 229.87337 130.2
[M+HCOO]- 291.87431 145.2
[M+CH3COO]- 305.88996 188.6
[M+Na-2H]- 267.85078 133.3
[M]+ 246.87556 150.7
[M]- 246.87666 150.7
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.