CID 474622

Ethyl(1h-pyrazol-4-yl)[?]

Structural Information

Molecular Formula
C19H15N5S
SMILES
CCN1C2=C(C=CC=N2)C3=CSC=C3C4=C1N=C(C=C4)C5=CNN=C5
InChI
InChI=1S/C19H15N5S/c1-2-24-18-13(4-3-7-20-18)15-10-25-11-16(15)14-5-6-17(23-19(14)24)12-8-21-22-9-12/h3-11H,2H2,1H3,(H,21,22)
InChIKey
VVRQYMUJTGUWLZ-UHFFFAOYSA-N
Compound name
13-ethyl-10-(1H-pyrazol-4-yl)-4-thia-11,13,15-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2,5,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.10483 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11211 183.2
[M+Na]+ 368.09405 196.4
[M-H]- 344.09755 188.7
[M+NH4]+ 363.13865 196.6
[M+K]+ 384.06799 191.2
[M+H-H2O]+ 328.10209 174.3
[M+HCOO]- 390.10303 195.8
[M+CH3COO]- 404.11868 193.5
[M+Na-2H]- 366.07950 185.0
[M]+ 345.10428 185.5
[M]- 345.10538 185.5
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.