CID 5470914

Nsc706211

Structural Information

Molecular Formula
C22H21N3S2
SMILES
CN1CC2C(N(N=C2/C(=C/C3=CC=CS3)/C1)C4=CC=CC=C4)C5=CC=CS5
InChI
InChI=1S/C22H21N3S2/c1-24-14-16(13-18-9-5-11-26-18)21-19(15-24)22(20-10-6-12-27-20)25(23-21)17-7-3-2-4-8-17/h2-13,19,22H,14-15H2,1H3/b16-13+
InChIKey
CXSQILIHTWRLFQ-DTQAZKPQSA-N
Compound name
(7E)-5-methyl-2-phenyl-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

2
References

0
Patents

391.11768 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12496 191.9
[M+Na]+ 414.10690 203.8
[M-H]- 390.11040 203.6
[M+NH4]+ 409.15150 207.7
[M+K]+ 430.08084 196.6
[M+H-H2O]+ 374.11494 185.8
[M+HCOO]- 436.11588 203.6
[M+CH3COO]- 450.13153 202.8
[M+Na-2H]- 412.09235 185.2
[M]+ 391.11713 194.8
[M]- 391.11823 194.8
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.