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]+ 311.13248 173.3
[M+Na]+ 333.11442 185.6
[M-H]- 309.11792 179.5
[M+NH4]+ 328.15902 186.1
[M+K]+ 349.08836 178.6
[M+H-H2O]+ 293.12246 163.8
[M+HCOO]- 355.12340 188.8
[M+CH3COO]- 369.13905 184.9
[M+Na-2H]- 331.09987 172.4
[M]+ 310.12465 178.0
[M]- 310.12575 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.