CID 3039319

Usaf k-1351

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CC1=CC(NC(=S)N1C2=CC=CC=C2[N+](=O)[O-])(C)C
InChI
InChI=1S/C13H15N3O2S/c1-9-8-13(2,3)14-12(19)15(9)10-6-4-5-7-11(10)16(17)18/h4-8H,1-3H3,(H,14,19)
InChIKey
XIZVGHGAGIWVAW-UHFFFAOYSA-N
Compound name
4,6,6-trimethyl-3-(2-nitrophenyl)-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 158.5
[M+Na]+ 300.07772 166.2
[M-H]- 276.08122 161.6
[M+NH4]+ 295.12232 173.1
[M+K]+ 316.05166 156.8
[M+H-H2O]+ 260.08576 155.8
[M+HCOO]- 322.08670 172.3
[M+CH3COO]- 336.10235 190.6
[M+Na-2H]- 298.06317 162.3
[M]+ 277.08795 155.3
[M]- 277.08905 155.3
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.