CID 544544

3-bromopropyl isocyanate

Structural Information

Molecular Formula
C4H6BrNO
SMILES
C(CN=C=O)CBr
InChI
InChI=1S/C4H6BrNO/c5-2-1-3-6-4-7/h1-3H2
InChIKey
KMDXMJQBNOVBNE-UHFFFAOYSA-N
Compound name
1-bromo-3-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

162.96329 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.97057 122.5
[M+Na]+ 185.95251 134.2
[M-H]- 161.95601 127.1
[M+NH4]+ 180.99711 147.1
[M+K]+ 201.92645 124.6
[M+H-H2O]+ 145.96055 122.8
[M+HCOO]- 207.96149 147.3
[M+CH3COO]- 221.97714 179.0
[M+Na-2H]- 183.93796 132.5
[M]+ 162.96274 142.4
[M]- 162.96384 142.4
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