CID 100641

53518-15-3

Structural Information

Molecular Formula
C10H6F3NO2
SMILES
C1=CC2=C(C=C1N)OC(=O)C=C2C(F)(F)F
InChI
InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
InChIKey
JBNOVHJXQSHGRL-UHFFFAOYSA-N
Compound name
7-amino-4-(trifluoromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

65
References

5910
Patents

229.03506 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04234 142.5
[M+Na]+ 252.02428 153.9
[M-H]- 228.02778 144.5
[M+NH4]+ 247.06888 160.4
[M+K]+ 267.99822 151.1
[M+H-H2O]+ 212.03232 134.3
[M+HCOO]- 274.03326 161.9
[M+CH3COO]- 288.04891 190.8
[M+Na-2H]- 250.00973 150.3
[M]+ 229.03451 139.8
[M]- 229.03561 139.8
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