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

93
Patents

162.96329 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.970566 122.5
[M+Na]+ 185.952508 134.2
[M-H]- 161.956014 127.1
[M+NH4]+ 180.997113 147.1
[M+K]+ 201.926448 124.6
[M+H-H2O]+ 145.960550 122.8
[M+HCOO]- 207.961491 147.3
[M+CH3COO]- 221.977141 179.0
[M+Na-2H]- 183.937956 132.5
[M]+ 162.96274142 142.4
[M]- 162.96383858 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