CID 4255957

2-bromoethyl isocyanate

Structural Information

Molecular Formula
C3H4BrNO
SMILES
C(CBr)N=C=O
InChI
InChI=1S/C3H4BrNO/c4-1-2-5-3-6/h1-2H2
InChIKey
JLHTVZLEHOQZBM-UHFFFAOYSA-N
Compound name
1-bromo-2-isocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

703
Patents

148.94763 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.95491 117.9
[M+Na]+ 171.93685 129.9
[M-H]- 147.94035 122.7
[M+NH4]+ 166.98145 142.9
[M+K]+ 187.91079 120.6
[M+H-H2O]+ 131.94489 118.4
[M+HCOO]- 193.94583 143.0
[M+CH3COO]- 207.96148 176.1
[M+Na-2H]- 169.92230 128.4
[M]+ 148.94708 137.4
[M]- 148.94818 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe