CID 131439770

2995289-67-1

Structural Information

Molecular Formula
C9H7F3N2S
SMILES
C1=CC(=C2C(=C1)SC(=N2)CN)C(F)(F)F
InChI
InChI=1S/C9H7F3N2S/c10-9(11,12)5-2-1-3-6-8(5)14-7(4-13)15-6/h1-3H,4,13H2
InChIKey
ALQNUMKNIRQQDB-UHFFFAOYSA-N
Compound name
[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0282 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.035476 141.9
[M+Na]+ 255.017418 153.9
[M-H]- 231.020924 142.0
[M+NH4]+ 250.062023 162.2
[M+K]+ 270.991358 148.9
[M+H-H2O]+ 215.025460 133.9
[M+HCOO]- 277.026401 157.9
[M+CH3COO]- 291.042051 189.2
[M+Na-2H]- 253.002866 145.8
[M]+ 232.02765142 141.1
[M]- 232.02874858 141.1
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.