CID 23333774

2-bromo-5-isocyanatothiophene

Structural Information

Molecular Formula
C5H2BrNOS
SMILES
C1=C(SC(=C1)Br)N=C=O
InChI
InChI=1S/C5H2BrNOS/c6-4-1-2-5(9-4)7-3-8/h1-2H
InChIKey
FQQKFLOQZBJWAQ-UHFFFAOYSA-N
Compound name
2-bromo-5-isocyanatothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

202.90405 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.911326 125.1
[M+Na]+ 225.893268 139.4
[M-H]- 201.896774 133.8
[M+NH4]+ 220.937873 150.8
[M+K]+ 241.867208 128.5
[M+H-H2O]+ 185.901310 125.6
[M+HCOO]- 247.902251 147.2
[M+CH3COO]- 261.917901 182.0
[M+Na-2H]- 223.878716 131.6
[M]+ 202.90350142 146.4
[M]- 202.90459858 146.4
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

patents stripe