CID 2735403

387358-42-1

Structural Information

Molecular Formula

C₁₂H₁₃N₃S

SMILES

CC1=CC(=NC(=N1)SC2=CC=CC(=C2)N)C

InChI

InChI=1S/C12H13N3S/c1-8-6-9(2)15-12(14-8)16-11-5-3-4-10(13)7-11/h3-7H,13H2,1-2H3

InChIKey

TYFZVTWRRJPDKN-UHFFFAOYSA-N

Compound name

3-(4,6-dimethylpyrimidin-2-yl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 231.08302 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.09030	150.3
[M+Na]+	254.07224	165.3
[M+NH4]+	249.11684	159.3
[M+K]+	270.04618	155.7
[M-H]-	230.07574	155.3
[M+Na-2H]-	252.05769	159.4
[M]+	231.08247	154.5
[M]-	231.08357	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe