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 168.3
[M+Na]+ 324.08895 182.6
[M-H]- 300.09245 173.4
[M+NH4]+ 319.13355 181.4
[M+K]+ 340.06289 175.8
[M+H-H2O]+ 284.09699 160.0
[M+HCOO]- 346.09793 184.7
[M+CH3COO]- 360.11358 180.5
[M+Na-2H]- 322.07440 166.3
[M]+ 301.09918 173.9
[M]- 301.10028 173.9
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.