CID 3071018

87236-33-7

Structural Information

Molecular Formula
C14H15N5OS
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)SC3=NNC(=N3)C
InChI
InChI=1S/C14H15N5OS/c1-9-12(21-14-15-10(2)16-17-14)13(20)19(18(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,15,16,17)
InChIKey
IYJKJLPNWBWGBC-UHFFFAOYSA-N
Compound name
1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.09973 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10701 169.5
[M+Na]+ 324.08895 184.5
[M+NH4]+ 319.13355 175.7
[M+K]+ 340.06289 179.8
[M-H]- 300.09245 172.1
[M+Na-2H]- 322.07440 176.7
[M]+ 301.09918 172.8
[M]- 301.10028 172.8
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.