CID 1490196

4-(4-methylphenyl)-2-pyrimidinethiol

Structural Information

Molecular Formula
C11H10N2S
SMILES
CC1=CC=C(C=C1)C2=CC=NC(=S)N2
InChI
InChI=1S/C11H10N2S/c1-8-2-4-9(5-3-8)10-6-7-12-11(14)13-10/h2-7H,1H3,(H,12,13,14)
InChIKey
ZRXJKQAUCSXMTF-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)-1H-pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

202.05647 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.06375 140.6
[M+Na]+ 225.04569 151.0
[M-H]- 201.04919 144.1
[M+NH4]+ 220.09029 157.3
[M+K]+ 241.01963 144.8
[M+H-H2O]+ 185.05373 133.3
[M+HCOO]- 247.05467 157.0
[M+CH3COO]- 261.07032 153.3
[M+Na-2H]- 223.03114 145.2
[M]+ 202.05592 140.1
[M]- 202.05702 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe