CID 257119

Nsc85037

Structural Information

Molecular Formula
C12H17N3O3S
SMILES
CC(C)CCC1(C(=O)NC(=O)NC1=O)CCSC#N
InChI
InChI=1S/C12H17N3O3S/c1-8(2)3-4-12(5-6-19-7-13)9(16)14-11(18)15-10(12)17/h8H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
OZLYCFJAAVPWEI-UHFFFAOYSA-N
Compound name
2-[5-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-5-yl]ethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.09906 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10634 162.0
[M+Na]+ 306.08828 169.8
[M-H]- 282.09178 160.2
[M+NH4]+ 301.13288 174.9
[M+K]+ 322.06222 165.8
[M+H-H2O]+ 266.09632 149.9
[M+HCOO]- 328.09726 168.2
[M+CH3COO]- 342.11291 205.2
[M+Na-2H]- 304.07373 161.0
[M]+ 283.09851 156.4
[M]- 283.09961 156.4
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.