CID 135434152

2,4-diamino-5-(m-tolylmethylsulfanyl)-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C12H14N4OS
SMILES
CC1=CC(=CC=C1)CSC2=C(N=C(NC2=O)N)N
InChI
InChI=1S/C12H14N4OS/c1-7-3-2-4-8(5-7)6-18-9-10(13)15-12(14)16-11(9)17/h2-5H,6H2,1H3,(H5,13,14,15,16,17)
InChIKey
CXGDXRQARHPVED-UHFFFAOYSA-N
Compound name
2,4-diamino-5-[(3-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08884 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09612 157.7
[M+Na]+ 285.07806 167.3
[M-H]- 261.08156 160.5
[M+NH4]+ 280.12266 171.1
[M+K]+ 301.05200 160.3
[M+H-H2O]+ 245.08610 149.7
[M+HCOO]- 307.08704 174.6
[M+CH3COO]- 321.10269 197.5
[M+Na-2H]- 283.06351 159.6
[M]+ 262.08829 156.3
[M]- 262.08939 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.