CID 697213

102613-14-9

Structural Information

Molecular Formula
C8H10N2OS
SMILES
CC1=C(C(=O)NC(=S)N1)CC=C
InChI
InChI=1S/C8H10N2OS/c1-3-4-6-5(2)9-8(12)10-7(6)11/h3H,1,4H2,2H3,(H2,9,10,11,12)
InChIKey
IBWZVOPQOIWLAD-UHFFFAOYSA-N
Compound name
6-methyl-5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

182.05139 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.058666 135.7
[M+Na]+ 205.040608 146.5
[M-H]- 181.044114 134.9
[M+NH4]+ 200.085213 152.9
[M+K]+ 221.014548 140.2
[M+H-H2O]+ 165.048650 129.9
[M+HCOO]- 227.049591 150.4
[M+CH3COO]- 241.065241 175.4
[M+Na-2H]- 203.026056 137.8
[M]+ 182.05084142 135.1
[M]- 182.05193858 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.