CID 665216

106020-02-4

Structural Information

Molecular Formula
C17H18N4S
SMILES
CC1=CC(=NC(=N1)SC2=C(N(N=C2C)C3=CC=CC=C3)C)C
InChI
InChI=1S/C17H18N4S/c1-11-10-12(2)19-17(18-11)22-16-13(3)20-21(14(16)4)15-8-6-5-7-9-15/h5-10H,1-4H3
InChIKey
AHACBDKJFCKMTO-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-4,6-dimethylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

310.1252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.132476 173.3
[M+Na]+ 333.114418 185.6
[M-H]- 309.117924 179.5
[M+NH4]+ 328.159023 186.1
[M+K]+ 349.088358 178.6
[M+H-H2O]+ 293.122460 163.8
[M+HCOO]- 355.123401 188.8
[M+CH3COO]- 369.139051 184.9
[M+Na-2H]- 331.099866 172.4
[M]+ 310.12465142 178.0
[M]- 310.12574858 178.0
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.