CID 146076225

2-(2-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazole

Structural Information

Molecular Formula
C14H9FN2O2S
SMILES
CC1=CC2=C(C=C1)SC(=N2)C3=C(C=C(C=C3)[N+](=O)[O-])F
InChI
InChI=1S/C14H9FN2O2S/c1-8-2-5-13-12(6-8)16-14(20-13)10-4-3-9(17(18)19)7-11(10)15/h2-7H,1H3
InChIKey
AAZCKXFPEGPKJN-UHFFFAOYSA-N
Compound name
2-(2-fluoro-4-nitrophenyl)-5-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.03687 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04415 159.3
[M+Na]+ 311.02609 170.2
[M-H]- 287.02959 166.0
[M+NH4]+ 306.07069 176.6
[M+K]+ 327.00003 160.6
[M+H-H2O]+ 271.03413 155.8
[M+HCOO]- 333.03507 179.2
[M+CH3COO]- 347.05072 194.4
[M+Na-2H]- 309.01154 164.1
[M]+ 288.03632 161.1
[M]- 288.03742 161.1
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.