CID 135457124

Gr148672x

Structural Information

Molecular Formula
C15H11F3N2O2S
SMILES
CC1=CC(=CC=C1)N=NC(=C(C2=CC=CS2)O)C(=O)C(F)(F)F
InChI
InChI=1S/C15H11F3N2O2S/c1-9-4-2-5-10(8-9)19-20-12(14(22)15(16,17)18)13(21)11-6-3-7-23-11/h2-8,21H,1H3
InChIKey
OETQEFUTOKYBSL-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-hydroxy-3-[(3-methylphenyl)diazenyl]-4-thiophen-2-ylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.04935 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.05663 174.1
[M+Na]+ 363.03857 180.5
[M-H]- 339.04207 178.3
[M+NH4]+ 358.08317 189.4
[M+K]+ 379.01251 176.5
[M+H-H2O]+ 323.04661 164.1
[M+HCOO]- 385.04755 190.4
[M+CH3COO]- 399.06320 212.6
[M+Na-2H]- 361.02402 173.1
[M]+ 340.04880 172.4
[M]- 340.04990 172.4
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

patents stripe