CID 5470920

Nsc706217

Structural Information

Molecular Formula
C17H19N3S2
SMILES
CN1CC2C(N(N=C2/C(=C/C3=CC=CS3)/C1)C)C4=CC=CS4
InChI
InChI=1S/C17H19N3S2/c1-19-10-12(9-13-5-3-7-21-13)16-14(11-19)17(20(2)18-16)15-6-4-8-22-15/h3-9,14,17H,10-11H2,1-2H3/b12-9+
InChIKey
IGQWEABOPCBVFJ-FMIVXFBMSA-N
Compound name
(7E)-2,5-dimethyl-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10205 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10933 176.5
[M+Na]+ 352.09127 189.0
[M-H]- 328.09477 185.4
[M+NH4]+ 347.13587 195.3
[M+K]+ 368.06521 183.3
[M+H-H2O]+ 312.09931 171.3
[M+HCOO]- 374.10025 188.2
[M+CH3COO]- 388.11590 188.5
[M+Na-2H]- 350.07672 170.1
[M]+ 329.10150 180.2
[M]- 329.10260 180.2
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.