CID 62351

Iberverin

Structural Information

Molecular Formula
C5H9NS2
SMILES
CSCCCN=C=S
InChI
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
InChIKey
LDKSCZJUIURGMW-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methylsulfanylpropane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9
References

2246
Patents

147.01764 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.024916 126.4
[M+Na]+ 170.006858 134.2
[M-H]- 146.010364 128.1
[M+NH4]+ 165.051463 148.8
[M+K]+ 185.980798 131.1
[M+H-H2O]+ 130.014900 120.9
[M+HCOO]- 192.015841 141.6
[M+CH3COO]- 206.031491 178.1
[M+Na-2H]- 167.992306 128.4
[M]+ 147.01709142 129.4
[M]- 147.01818858 129.4
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