CID 3001607

Chembl3759643

Structural Information

Molecular Formula
C18H15N7OS
SMILES
CC1=C(C(=O)NN1)N=NC2=CC=C(C=C2)C3=NNC(=S)N3C4=CC=CC=C4
InChI
InChI=1S/C18H15N7OS/c1-11-15(17(26)23-19-11)21-20-13-9-7-12(8-10-13)16-22-24-18(27)25(16)14-5-3-2-4-6-14/h2-10H,1H3,(H,24,27)(H2,19,23,26)
InChIKey
RTPCSXPGRXTSTH-UHFFFAOYSA-N
Compound name
5-methyl-4-[[4-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

377.10587 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11315 186.3
[M+Na]+ 400.09509 198.8
[M-H]- 376.09859 194.7
[M+NH4]+ 395.13969 195.0
[M+K]+ 416.06903 189.0
[M+H-H2O]+ 360.10313 176.6
[M+HCOO]- 422.10407 205.1
[M+CH3COO]- 436.11972 196.6
[M+Na-2H]- 398.08054 187.0
[M]+ 377.10532 188.1
[M]- 377.10642 188.1
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.