CID 2481

Butalbital

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C11H16N2O3/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
UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Compound name
5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

99
References

10716
Patents

224.11609 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.12337 153.0
[M+Na]+ 247.10531 161.8
[M+NH4]+ 242.14991 158.8
[M+K]+ 263.07925 155.9
[M-H]- 223.10881 150.3
[M+Na-2H]- 245.09076 155.1
[M]+ 224.11554 153.1
[M]- 224.11664 153.1
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