CID 137714

3-bromopropyl isothiocyanate

Structural Information

Molecular Formula
C4H6BrNS
SMILES
C(CN=C=S)CBr
InChI
InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2
InChIKey
RIUVKCFFZBZEHS-UHFFFAOYSA-N
Compound name
1-bromo-3-isothiocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

178.94043 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.94771 119.3
[M+Na]+ 201.92965 131.6
[M-H]- 177.93315 124.3
[M+NH4]+ 196.97425 144.0
[M+K]+ 217.90359 120.3
[M+H-H2O]+ 161.93769 119.7
[M+HCOO]- 223.93863 138.9
[M+CH3COO]- 237.95428 180.8
[M+Na-2H]- 199.91510 126.6
[M]+ 178.93988 139.8
[M]- 178.94098 139.8
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