CID 377061

Nsc658276

Structural Information

Molecular Formula
C18H9F3N2O2S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=N3)NC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C18H9F3N2O2S/c19-18(20,21)11-7-3-4-8-12(11)22-17-23-13-14(24)9-5-1-2-6-10(9)15(25)16(13)26-17/h1-8H,(H,22,23)
InChIKey
IHXQSBOKTPTGLJ-UHFFFAOYSA-N
Compound name
2-[2-(trifluoromethyl)anilino]benzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.0337 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.04098 181.6
[M+Na]+ 397.02292 193.0
[M-H]- 373.02642 185.7
[M+NH4]+ 392.06752 196.8
[M+K]+ 412.99686 185.7
[M+H-H2O]+ 357.03096 172.0
[M+HCOO]- 419.03190 194.3
[M+CH3COO]- 433.04755 191.9
[M+Na-2H]- 395.00837 184.1
[M]+ 374.03315 181.4
[M]- 374.03425 181.4
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.