CID 71300717

Usaf el-87

Structural Information

Molecular Formula
C8H12N4O3S
SMILES
CC1(C(=O)NC(=O)NC1=O)CCNC(=S)N
InChI
InChI=1S/C8H12N4O3S/c1-8(2-3-10-6(9)16)4(13)11-7(15)12-5(8)14/h2-3H2,1H3,(H3,9,10,16)(H2,11,12,13,14,15)
InChIKey
KFSFNKRXSCEANG-UHFFFAOYSA-N
Compound name
2-(5-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.06302 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.070296 151.3
[M+Na]+ 267.052238 157.6
[M-H]- 243.055744 148.7
[M+NH4]+ 262.096843 166.2
[M+K]+ 283.026178 153.0
[M+H-H2O]+ 227.060280 145.7
[M+HCOO]- 289.061221 162.5
[M+CH3COO]- 303.076871 189.7
[M+Na-2H]- 265.037686 151.7
[M]+ 244.06247142 145.9
[M]- 244.06356858 145.9
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.