CID 50298

69099-36-1

Structural Information

Molecular Formula
C21H22N4OS
SMILES
CN(C)CCNC(=O)C1=NN(C2=C1CSC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C21H22N4OS/c1-24(2)13-12-22-21(26)19-17-14-27-18-11-7-6-10-16(18)20(17)25(23-19)15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,22,26)
InChIKey
VCUBVDQSDPYBSU-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)ethyl]-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.15143 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15871 187.7
[M+Na]+ 401.14065 194.3
[M-H]- 377.14415 194.5
[M+NH4]+ 396.18525 201.2
[M+K]+ 417.11459 188.9
[M+H-H2O]+ 361.14869 178.5
[M+HCOO]- 423.14963 203.0
[M+CH3COO]- 437.16528 197.1
[M+Na-2H]- 399.12610 190.0
[M]+ 378.15088 190.8
[M]- 378.15198 190.8
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.