CID 50300

69099-37-2

Structural Information

Molecular Formula
C21H21FN4OS
SMILES
CN(C)CCNC(=O)C1=NN(C2=C1CSC3=C2C=CC=C3F)C4=CC=CC=C4
InChI
InChI=1S/C21H21FN4OS/c1-25(2)12-11-23-21(27)18-16-13-28-20-15(9-6-10-17(20)22)19(16)26(24-18)14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3,(H,23,27)
InChIKey
SKINLCMURAZCJR-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)ethyl]-6-fluoro-1-phenyl-4H-thiochromeno[4,3-c]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.142 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.14928 191.2
[M+Na]+ 419.13122 198.6
[M-H]- 395.13472 196.9
[M+NH4]+ 414.17582 204.2
[M+K]+ 435.10516 192.7
[M+H-H2O]+ 379.13926 181.2
[M+HCOO]- 441.14020 205.3
[M+CH3COO]- 455.15585 200.3
[M+Na-2H]- 417.11667 192.2
[M]+ 396.14145 193.8
[M]- 396.14255 193.8
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.