CID 9034

Methohexital

Structural Information

Molecular Formula
C14H18N2O3
SMILES
CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C
InChI
InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
InChIKey
NZXKDOXHBHYTKP-UHFFFAOYSA-N
Compound name
5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1558
References

12001
Patents

262.13174 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.13902 155.5
[M+Na]+ 285.12096 165.1
[M-H]- 261.12446 153.8
[M+NH4]+ 280.16556 169.5
[M+K]+ 301.09490 160.1
[M+H-H2O]+ 245.12900 143.7
[M+HCOO]- 307.12994 165.6
[M+CH3COO]- 321.14559 201.9
[M+Na-2H]- 283.10641 155.1
[M]+ 262.13119 148.9
[M]- 262.13229 148.9
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