CID 24229539

3-bromo-4-isocyanatothiophene

Structural Information

Molecular Formula
C5H2BrNOS
SMILES
C1=C(C(=CS1)Br)N=C=O
InChI
InChI=1S/C5H2BrNOS/c6-4-1-9-2-5(4)7-3-8/h1-2H
InChIKey
HVJDEHSHJHNENX-UHFFFAOYSA-N
Compound name
3-bromo-4-isocyanatothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.90405 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.91133 125.1
[M+Na]+ 225.89327 139.4
[M-H]- 201.89677 133.8
[M+NH4]+ 220.93787 150.8
[M+K]+ 241.86721 128.5
[M+H-H2O]+ 185.90131 125.6
[M+HCOO]- 247.90225 147.2
[M+CH3COO]- 261.91790 182.0
[M+Na-2H]- 223.87872 131.6
[M]+ 202.90350 146.4
[M]- 202.90460 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

No patent data available for this compound.