CID 11769371

2-methyl-5-(trifluoromethyl)-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C7H6F3NO2
SMILES
CC1=C(C=C(N1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C7H6F3NO2/c1-3-4(6(12)13)2-5(11-3)7(8,9)10/h2,11H,1H3,(H,12,13)
InChIKey
FZYQYTJVKWEWQJ-UHFFFAOYSA-N
Compound name
2-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

193.03506 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04234 134.1
[M+Na]+ 216.02428 143.8
[M-H]- 192.02778 130.7
[M+NH4]+ 211.06888 153.0
[M+K]+ 231.99822 140.8
[M+H-H2O]+ 176.03232 126.9
[M+HCOO]- 238.03326 150.6
[M+CH3COO]- 252.04891 177.0
[M+Na-2H]- 214.00973 136.6
[M]+ 193.03451 128.8
[M]- 193.03561 128.8
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

No patent data available for this compound.