CID 3036636

O-isobutyl methylthiocarbamate

Structural Information

Molecular Formula
C6H13NOS
SMILES
CC(C)COC(=S)NC
InChI
InChI=1S/C6H13NOS/c1-5(2)4-8-6(9)7-3/h5H,4H2,1-3H3,(H,7,9)
InChIKey
PVOYFKUVGNEGHT-UHFFFAOYSA-N
Compound name
O-(2-methylpropyl) N-methylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

35
Patents

147.0718 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07908 132.1
[M+Na]+ 170.06102 138.3
[M-H]- 146.06452 132.6
[M+NH4]+ 165.10562 153.8
[M+K]+ 186.03496 137.6
[M+H-H2O]+ 130.06906 126.9
[M+HCOO]- 192.07000 149.6
[M+CH3COO]- 206.08565 177.2
[M+Na-2H]- 168.04647 133.5
[M]+ 147.07125 133.9
[M]- 147.07235 133.9
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