CID 392143

Nsc692023

Structural Information

Molecular Formula
C18H17N3OS
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=NC3=CC=CC=C3)SC
InChI
InChI=1S/C18H17N3OS/c1-13-16(17(23-2)19-14-9-5-3-6-10-14)18(22)21(20-13)15-11-7-4-8-12-15/h3-12,20H,1-2H3
InChIKey
JNODMBPJGYNACI-UHFFFAOYSA-N
Compound name
methyl 5-methyl-3-oxo-N,2-diphenyl-1H-pyrazole-4-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.10922 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11650 175.8
[M+Na]+ 346.09844 184.9
[M-H]- 322.10194 183.9
[M+NH4]+ 341.14304 189.6
[M+K]+ 362.07238 178.1
[M+H-H2O]+ 306.10648 166.7
[M+HCOO]- 368.10742 194.1
[M+CH3COO]- 382.12307 186.9
[M+Na-2H]- 344.08389 175.9
[M]+ 323.10867 177.7
[M]- 323.10977 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.