CID 11788779

130530-01-7

Structural Information

Molecular Formula
C7H6F3NO2
SMILES
CN1C=C(C(=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C7H6F3NO2/c1-11-2-4(6(12)13)5(3-11)7(8,9)10/h2-3H,1H3,(H,12,13)
InChIKey
SWIGLLMSRXLGCV-UHFFFAOYSA-N
Compound name
1-methyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

152
Patents

193.03506 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04234 133.4
[M+Na]+ 216.02428 143.5
[M-H]- 192.02778 131.3
[M+NH4]+ 211.06888 153.0
[M+K]+ 231.99822 141.4
[M+H-H2O]+ 176.03232 126.0
[M+HCOO]- 238.03326 151.4
[M+CH3COO]- 252.04891 179.6
[M+Na-2H]- 214.00973 136.4
[M]+ 193.03451 130.0
[M]- 193.03561 130.0
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