CID 391103

Nsc689721

Structural Information

Molecular Formula
C13H7F3N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=C(C=CC=N3)C(F)(F)F
InChI
InChI=1S/C13H7F3N2S2/c14-13(15,16)8-4-3-7-17-11(8)20-12-18-9-5-1-2-6-10(9)19-12/h1-7H
InChIKey
ZHZQQNCMAAAFDU-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.00027 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.00755 160.2
[M+Na]+ 334.98949 173.5
[M-H]- 310.99299 162.4
[M+NH4]+ 330.03409 176.6
[M+K]+ 350.96343 166.1
[M+H-H2O]+ 294.99753 151.3
[M+HCOO]- 356.99847 169.8
[M+CH3COO]- 371.01412 171.9
[M+Na-2H]- 332.97494 162.8
[M]+ 311.99972 162.0
[M]- 312.00082 162.0
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.