CID 3074011

Pyrimidine, 4-(3,5-dimethyl-1h-pyrazol-1-yl)-6-methyl-2-((1-methylethyl)thio)-

Structural Information

Molecular Formula
C13H18N4S
SMILES
CC1=CC(=NC(=N1)SC(C)C)N2C(=CC(=N2)C)C
InChI
InChI=1S/C13H18N4S/c1-8(2)18-13-14-9(3)7-12(15-13)17-11(5)6-10(4)16-17/h6-8H,1-5H3
InChIKey
RTCFPQSRGOFSHW-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylpyrazol-1-yl)-6-methyl-2-propan-2-ylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1252 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.132476 160.1
[M+Na]+ 285.114418 171.5
[M-H]- 261.117924 163.0
[M+NH4]+ 280.159023 175.0
[M+K]+ 301.088358 166.9
[M+H-H2O]+ 245.122460 151.8
[M+HCOO]- 307.123401 174.4
[M+CH3COO]- 321.139051 199.1
[M+Na-2H]- 283.099866 158.6
[M]+ 262.12465142 165.1
[M]- 262.12574858 165.1
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

No patent data available for this compound.