CID 39602

Barbituric acid, 1-((amidinothio)methyl)-5-ethyl-3-methyl-5-phenyl-, monohydrobromide

Structural Information

Molecular Formula
C15H18N4O3S
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)C)C2=CC=CC=C2
InChI
InChI=1S/C15H18N4O3S/c1-3-15(10-7-5-4-6-8-10)11(20)18(2)14(22)19(12(15)21)9-23-13(16)17/h4-8H,3,9H2,1-2H3,(H3,16,17)
InChIKey
GJKZXHRPDIQXDZ-UHFFFAOYSA-N
Compound name
(5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.10995 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11723 175.3
[M+Na]+ 357.09917 182.6
[M-H]- 333.10267 178.7
[M+NH4]+ 352.14377 188.1
[M+K]+ 373.07311 177.6
[M+H-H2O]+ 317.10721 167.6
[M+HCOO]- 379.10815 188.8
[M+CH3COO]- 393.12380 213.7
[M+Na-2H]- 355.08462 174.8
[M]+ 334.10940 174.5
[M]- 334.11050 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.