CID 10455

Iberin

Structural Information

Molecular Formula
C5H9NOS2
SMILES
CS(=O)CCCN=C=S
InChI
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
InChIKey
LELAOEBVZLPXAZ-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methylsulfinylpropane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

603
Patents

163.01256 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.01984 130.5
[M+Na]+ 186.00178 138.0
[M-H]- 162.00528 132.1
[M+NH4]+ 181.04638 152.0
[M+K]+ 201.97572 135.0
[M+H-H2O]+ 146.00982 124.8
[M+HCOO]- 208.01076 145.0
[M+CH3COO]- 222.02641 179.9
[M+Na-2H]- 183.98723 131.5
[M]+ 163.01201 133.6
[M]- 163.01311 133.6
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