CID 207317

N,n'-bis(bromomethyl)phenobarbital

Structural Information

Molecular Formula
C14H14Br2N2O3
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CBr)CBr)C2=CC=CC=C2
InChI
InChI=1S/C14H14Br2N2O3/c1-2-14(10-6-4-3-5-7-10)11(19)17(8-15)13(21)18(9-16)12(14)20/h3-7H,2,8-9H2,1H3
InChIKey
ODAGYCFGDBXVSS-UHFFFAOYSA-N
Compound name
1,3-bis(bromomethyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

415.93713 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.94441 157.6
[M+Na]+ 438.92635 168.2
[M-H]- 414.92985 164.6
[M+NH4]+ 433.97095 172.7
[M+K]+ 454.90029 152.8
[M+H-H2O]+ 398.93439 165.2
[M+HCOO]- 460.93533 169.7
[M+CH3COO]- 474.95098 219.6
[M+Na-2H]- 436.91180 162.5
[M]+ 415.93658 192.3
[M]- 415.93768 192.3
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