CID 137026

2-bromoethyl isothiocyanate

Structural Information

Molecular Formula
C3H4BrNS
SMILES
C(CBr)N=C=S
InChI
InChI=1S/C3H4BrNS/c4-1-2-5-3-6/h1-2H2
InChIKey
SGJVENMTWFTZOJ-UHFFFAOYSA-N
Compound name
1-bromo-2-isothiocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

164.92477 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.93205 114.8
[M+Na]+ 187.91399 127.5
[M-H]- 163.91749 120.0
[M+NH4]+ 182.95859 140.0
[M+K]+ 203.88793 116.6
[M+H-H2O]+ 147.92203 115.4
[M+HCOO]- 209.92297 134.7
[M+CH3COO]- 223.93862 178.0
[M+Na-2H]- 185.89944 122.6
[M]+ 164.92422 135.0
[M]- 164.92532 135.0
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