CID 396813

4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline

Structural Information

Molecular Formula
C14H11FN2S
SMILES
CC1=C(C=CC(=C1)C2=NC3=C(S2)C=CC(=C3)F)N
InChI
InChI=1S/C14H11FN2S/c1-8-6-9(2-4-11(8)16)14-17-12-7-10(15)3-5-13(12)18-14/h2-7H,16H2,1H3
InChIKey
IFWLHIIUGSEKKE-UHFFFAOYSA-N
Compound name
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

64
Patents

258.06268 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.069956 153.3
[M+Na]+ 281.051898 166.1
[M-H]- 257.055404 159.6
[M+NH4]+ 276.096503 172.8
[M+K]+ 297.025838 159.5
[M+H-H2O]+ 241.059940 145.8
[M+HCOO]- 303.060881 172.9
[M+CH3COO]- 317.076531 166.9
[M+Na-2H]- 279.037346 156.1
[M]+ 258.06213142 155.6
[M]- 258.06322858 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe