CID 21149670

89665-78-1

Structural Information

Molecular Formula
C12H13N3OS
SMILES
CN(CC1=CNC(=S)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C12H13N3OS/c1-15(10-5-3-2-4-6-10)8-9-7-13-12(17)14-11(9)16/h2-7H,8H2,1H3,(H2,13,14,16,17)
InChIKey
CXTNPFPWASRPSS-UHFFFAOYSA-N
Compound name
5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.07793 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08521 152.5
[M+Na]+ 270.06715 161.2
[M-H]- 246.07065 155.8
[M+NH4]+ 265.11175 166.7
[M+K]+ 286.04109 155.0
[M+H-H2O]+ 230.07519 144.5
[M+HCOO]- 292.07613 168.9
[M+CH3COO]- 306.09178 191.2
[M+Na-2H]- 268.05260 156.2
[M]+ 247.07738 151.7
[M]- 247.07848 151.7
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.