CID 123925

Methyl 4-mercaptobutyrimidate

Structural Information

Molecular Formula
C5H11NOS
SMILES
COC(=N)CCCS
InChI
InChI=1S/C5H11NOS/c1-7-5(6)3-2-4-8/h6,8H,2-4H2,1H3
InChIKey
DFTAZNAEBRBBKP-UHFFFAOYSA-N
Compound name
methyl 4-sulfanylbutanimidate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

92
References

11779
Patents

133.05614 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.06342 128.1
[M+Na]+ 156.04536 137.1
[M+NH4]+ 151.08996 136.5
[M+K]+ 172.01930 130.0
[M-H]- 132.04886 128.2
[M+Na-2H]- 154.03081 131.2
[M]+ 133.05559 129.6
[M]- 133.05669 129.6
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