CID 137935191

2253630-10-1

Structural Information

Molecular Formula
C11H12F3NO4
SMILES
CC(C)(C)OC(=O)N1C(=CC=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H12F3NO4/c1-10(2,3)19-9(18)15-6(8(16)17)4-5-7(15)11(12,13)14/h4-5H,1-3H3,(H,16,17)
InChIKey
VCWFYLXFFCSDJU-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07184 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07912 155.7
[M+Na]+ 302.06106 164.5
[M-H]- 278.06456 153.7
[M+NH4]+ 297.10566 172.0
[M+K]+ 318.03500 163.1
[M+H-H2O]+ 262.06910 148.5
[M+HCOO]- 324.07004 170.6
[M+CH3COO]- 338.08569 194.2
[M+Na-2H]- 300.04651 157.1
[M]+ 279.07129 154.6
[M]- 279.07239 154.6
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.