CID 118877

Brn 1052161

Structural Information

Molecular Formula
C21H24F3N3OS2
SMILES
CC(C)N(CCSC(=O)N1C2=C(N=CC=C2)SC3=C(C=CC=C31)C(F)(F)F)C(C)C
InChI
InChI=1S/C21H24F3N3OS2/c1-13(2)26(14(3)4)11-12-29-20(28)27-16-8-5-7-15(21(22,23)24)18(16)30-19-17(27)9-6-10-25-19/h5-10,13-14H,11-12H2,1-4H3
InChIKey
KVNCMNVGQHEHGC-UHFFFAOYSA-N
Compound name
S-[2-[di(propan-2-yl)amino]ethyl] 9-(trifluoromethyl)pyrido[2,3-b][1,4]benzothiazine-5-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.1313 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.13858 198.7
[M+Na]+ 478.12052 204.0
[M-H]- 454.12402 196.7
[M+NH4]+ 473.16512 207.8
[M+K]+ 494.09446 198.1
[M+H-H2O]+ 438.12856 188.1
[M+HCOO]- 500.12950 198.3
[M+CH3COO]- 514.14515 236.7
[M+Na-2H]- 476.10597 197.7
[M]+ 455.13075 200.2
[M]- 455.13185 200.2
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.