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

13038
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 126.9
[M+Na]+ 156.04536 133.7
[M-H]- 132.04886 127.5
[M+NH4]+ 151.08996 149.1
[M+K]+ 172.01930 132.8
[M+H-H2O]+ 116.05340 121.9
[M+HCOO]- 178.05434 145.8
[M+CH3COO]- 192.06999 174.0
[M+Na-2H]- 154.03081 129.9
[M]+ 133.05559 129.0
[M]- 133.05669 129.0
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