CID 703424

303127-12-0

Structural Information

Molecular Formula
C19H18N2OS
SMILES
CC1=CC=C(C=C1)C(=O)N2C(=C(C(=N2)C)SC3=CC=CC=C3)C
InChI
InChI=1S/C19H18N2OS/c1-13-9-11-16(12-10-13)19(22)21-15(3)18(14(2)20-21)23-17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKey
MBZANUGTABSLOI-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.11398 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12126 176.1
[M+Na]+ 345.10320 186.3
[M-H]- 321.10670 184.5
[M+NH4]+ 340.14780 190.6
[M+K]+ 361.07714 180.1
[M+H-H2O]+ 305.11124 167.5
[M+HCOO]- 367.11218 193.0
[M+CH3COO]- 381.12783 187.8
[M+Na-2H]- 343.08865 174.3
[M]+ 322.11343 180.2
[M]- 322.11453 180.2
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.