CID 3032321

Buthalital sodium

Structural Information

Molecular Formula
C11H16N2O2S
SMILES
CC(C)CC1(C(=O)NC(=S)NC1=O)CC=C
InChI
InChI=1S/C11H16N2O2S/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKey
QHJOIAXHOQIPJT-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

99
Patents

240.09325 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10053 157.6
[M+Na]+ 263.08247 166.2
[M+NH4]+ 258.12707 164.2
[M+K]+ 279.05641 157.8
[M-H]- 239.08597 155.6
[M+Na-2H]- 261.06792 159.4
[M]+ 240.09270 158.4
[M]- 240.09380 158.4
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