CID 137951529

8-(trifluoromethyl)isoquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C11H6F3NO2
SMILES
C1=CC2=C(C=NC=C2C(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H6F3NO2/c12-11(13,14)9-3-1-2-6-7(9)4-15-5-8(6)10(16)17/h1-5H,(H,16,17)
InChIKey
SJOANGHPENBDAK-UHFFFAOYSA-N
Compound name
8-(trifluoromethyl)isoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.03506 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.042336 146.7
[M+Na]+ 264.024278 156.8
[M-H]- 240.027784 145.3
[M+NH4]+ 259.068883 163.4
[M+K]+ 279.998218 152.5
[M+H-H2O]+ 224.032320 138.0
[M+HCOO]- 286.033261 162.5
[M+CH3COO]- 300.048911 189.1
[M+Na-2H]- 262.009726 153.0
[M]+ 241.03451142 143.1
[M]- 241.03560858 143.1
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.