CID 2737477

4-[(4,6-dimethylpyrimidin-2-yl)thio]aniline

Structural Information

Molecular Formula
C12H13N3S
SMILES
CC1=CC(=NC(=N1)SC2=CC=C(C=C2)N)C
InChI
InChI=1S/C12H13N3S/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3
InChIKey
FPLNYQRUEFPJPX-UHFFFAOYSA-N
Compound name
4-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

231.08302 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09030 149.9
[M+Na]+ 254.07224 160.0
[M-H]- 230.07574 154.4
[M+NH4]+ 249.11684 165.9
[M+K]+ 270.04618 154.5
[M+H-H2O]+ 214.08028 141.9
[M+HCOO]- 276.08122 167.7
[M+CH3COO]- 290.09687 162.4
[M+Na-2H]- 252.05769 153.3
[M]+ 231.08247 151.0
[M]- 231.08357 151.0
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

patents stripe