CID 137714

3-bromopropyl isothiocyanate

Structural Information

Molecular Formula

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: 39
Patents: 178.94043 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.94771	120.1
[M+Na]+	201.92965	121.9
[M+NH4]+	196.97425	125.7
[M+K]+	217.90359	120.2
[M-H]-	177.93315	120.0
[M+Na-2H]-	199.91510	122.6
[M]+	178.93988	119.4
[M]-	178.94098	119.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe