CID 3021526

5-(m-anisidinomethyl)-2-thiouracil

Structural Information

Molecular Formula
C12H13N3O2S
SMILES
COC1=CC=CC(=C1)NCC2=CNC(=S)NC2=O
InChI
InChI=1S/C12H13N3O2S/c1-17-10-4-2-3-9(5-10)13-6-8-7-14-12(18)15-11(8)16/h2-5,7,13H,6H2,1H3,(H2,14,15,16,18)
InChIKey
PFPPSXDTTCAQQG-UHFFFAOYSA-N
Compound name
5-[(3-methoxyanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07285 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08013 156.0
[M+Na]+ 286.06207 165.3
[M-H]- 262.06557 158.1
[M+NH4]+ 281.10667 169.1
[M+K]+ 302.03601 158.1
[M+H-H2O]+ 246.07011 148.1
[M+HCOO]- 308.07105 172.1
[M+CH3COO]- 322.08670 191.3
[M+Na-2H]- 284.04752 159.7
[M]+ 263.07230 155.7
[M]- 263.07340 155.7
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.