CID 45073280

Methyl 5-(trifluoromethyl)-1h-pyrrole-2-carboxylate

Structural Information

Molecular Formula
C7H6F3NO2
SMILES
COC(=O)C1=CC=C(N1)C(F)(F)F
InChI
InChI=1S/C7H6F3NO2/c1-13-6(12)4-2-3-5(11-4)7(8,9)10/h2-3,11H,1H3
InChIKey
PQFWTUPLKUNQPO-UHFFFAOYSA-N
Compound name
methyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

193.03506 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04234 134.3
[M+Na]+ 216.02428 143.5
[M-H]- 192.02778 131.9
[M+NH4]+ 211.06888 153.7
[M+K]+ 231.99822 141.4
[M+H-H2O]+ 176.03232 126.5
[M+HCOO]- 238.03326 152.3
[M+CH3COO]- 252.04891 177.7
[M+Na-2H]- 214.00973 137.9
[M]+ 193.03451 130.4
[M]- 193.03561 130.4
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