CID 3033410

Niosh/cq7166000

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CCC(C)C1(C(=O)NC(=S)NC1=O)CC(=C)C
InChI
InChI=1S/C12H18N2O2S/c1-5-8(4)12(6-7(2)3)9(15)13-11(17)14-10(12)16/h8H,2,5-6H2,1,3-4H3,(H2,13,14,15,16,17)
InChIKey
RBSZTRCVWLVPBZ-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-(2-methylprop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1089 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11618 156.3
[M+Na]+ 277.09812 162.5
[M-H]- 253.10162 153.9
[M+NH4]+ 272.14272 171.8
[M+K]+ 293.07206 157.6
[M+H-H2O]+ 237.10616 151.2
[M+HCOO]- 299.10710 163.7
[M+CH3COO]- 313.12275 191.1
[M+Na-2H]- 275.08357 153.5
[M]+ 254.10835 152.9
[M]- 254.10945 152.9
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.