CID 608957

2-(trifluoromethyl)benzothiazole

Structural Information

Molecular Formula
C8H4F3NS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(F)(F)F
InChI
InChI=1S/C8H4F3NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
InChIKey
TWIPCCMPIAFOKZ-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

203.00165 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.00893 133.6
[M+Na]+ 225.99087 146.2
[M-H]- 201.99437 134.3
[M+NH4]+ 221.03547 155.5
[M+K]+ 241.96481 142.1
[M+H-H2O]+ 185.99891 126.0
[M+HCOO]- 247.99985 149.7
[M+CH3COO]- 262.01550 181.1
[M+Na-2H]- 223.97632 138.9
[M]+ 203.00110 133.8
[M]- 203.00220 133.8
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