CID 64305507

2-bromo-5-(isocyanatomethyl)thiophene

Structural Information

Molecular Formula
C6H4BrNOS
SMILES
C1=C(SC(=C1)Br)CN=C=O
InChI
InChI=1S/C6H4BrNOS/c7-6-2-1-5(10-6)3-8-4-9/h1-2H,3H2
InChIKey
XAPUUUIMOKKFOI-UHFFFAOYSA-N
Compound name
2-bromo-5-(isocyanatomethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.9197 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.92698 129.6
[M+Na]+ 239.90892 143.5
[M-H]- 215.91242 138.1
[M+NH4]+ 234.95352 154.8
[M+K]+ 255.88286 132.3
[M+H-H2O]+ 199.91696 129.9
[M+HCOO]- 261.91790 151.4
[M+CH3COO]- 275.93355 184.8
[M+Na-2H]- 237.89437 135.6
[M]+ 216.91915 151.3
[M]- 216.92025 151.3
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.