CID 137951530

2219418-99-0

Structural Information

Molecular Formula
C16H18F3NO4
SMILES
CC(C)(C)OC(=O)N1CC(C2=C(C1)C(=CC=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C16H18F3NO4/c1-15(2,3)24-14(23)20-7-10-9(11(8-20)13(21)22)5-4-6-12(10)16(17,18)19/h4-6,11H,7-8H2,1-3H3,(H,21,22)
InChIKey
MBBOXUAAZWHHAU-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1188 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12608 176.4
[M+Na]+ 368.10802 183.4
[M-H]- 344.11152 174.1
[M+NH4]+ 363.15262 189.0
[M+K]+ 384.08196 180.6
[M+H-H2O]+ 328.11606 167.9
[M+HCOO]- 390.11700 185.6
[M+CH3COO]- 404.13265 209.0
[M+Na-2H]- 366.09347 177.9
[M]+ 345.11825 172.9
[M]- 345.11935 172.9
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.