CID 3071020

3h-pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-((5-(phenylmethyl)-1h-1,2,4-triazol-3-yl)thio)-, monohydrobromide

Structural Information

Molecular Formula
C20H19N5OS
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)SC3=NNC(=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H19N5OS/c1-14-18(19(26)25(24(14)2)16-11-7-4-8-12-16)27-20-21-17(22-23-20)13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,21,22,23)
InChIKey
ZEGCDXPNRMZVIO-UHFFFAOYSA-N
Compound name
4-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.13104 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.13832 188.7
[M+Na]+ 400.12026 201.5
[M-H]- 376.12376 196.5
[M+NH4]+ 395.16486 198.1
[M+K]+ 416.09420 192.8
[M+H-H2O]+ 360.12830 178.9
[M+HCOO]- 422.12924 204.4
[M+CH3COO]- 436.14489 199.1
[M+Na-2H]- 398.10571 186.0
[M]+ 377.13049 193.6
[M]- 377.13159 193.6
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.