CID 3034257

16536-95-1

Structural Information

Molecular Formula
C5H11NS
SMILES
CC(C)CC(=S)N
InChI
InChI=1S/C5H11NS/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKey
NFWCTMFZCLAVSD-UHFFFAOYSA-N
Compound name
3-methylbutanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

117.06122 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06850 124.2
[M+Na]+ 140.05044 130.7
[M-H]- 116.05394 124.3
[M+NH4]+ 135.09504 146.7
[M+K]+ 156.02438 129.5
[M+H-H2O]+ 100.05848 119.4
[M+HCOO]- 162.05942 141.1
[M+CH3COO]- 176.07507 172.9
[M+Na-2H]- 138.03589 125.0
[M]+ 117.06067 123.3
[M]- 117.06177 123.3
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