CID 210670

Poli 56

Structural Information

Molecular Formula
C20H25N3O2S
SMILES
COC1=CC=C(C=C1)N2C3=C(CCCC3)C(=N2)CC(=S)N4CCOCC4
InChI
InChI=1S/C20H25N3O2S/c1-24-16-8-6-15(7-9-16)23-19-5-3-2-4-17(19)18(21-23)14-20(26)22-10-12-25-13-11-22/h6-9H,2-5,10-14H2,1H3
InChIKey
BFMKQHGXILYPQM-UHFFFAOYSA-N
Compound name
2-[1-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazol-3-yl]-1-morpholin-4-ylethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.16675 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17403 188.4
[M+Na]+ 394.15597 193.4
[M-H]- 370.15947 194.4
[M+NH4]+ 389.20057 198.1
[M+K]+ 410.12991 189.1
[M+H-H2O]+ 354.16401 178.6
[M+HCOO]- 416.16495 195.8
[M+CH3COO]- 430.18060 196.3
[M+Na-2H]- 392.14142 185.5
[M]+ 371.16620 186.6
[M]- 371.16730 186.6
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

patents stripe