CID 106821230

1694419-62-9

Structural Information

Molecular Formula
C6H6F3NO3
SMILES
CC1(CC(=NO1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H6F3NO3/c1-5(4(11)12)2-3(10-13-5)6(7,8)9/h2H2,1H3,(H,11,12)
InChIKey
DDFMMMCAXOSEAT-UHFFFAOYSA-N
Compound name
5-methyl-3-(trifluoromethyl)-4H-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.02998 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03726 132.3
[M+Na]+ 220.01920 141.8
[M-H]- 196.02270 130.6
[M+NH4]+ 215.06380 152.1
[M+K]+ 235.99314 141.8
[M+H-H2O]+ 180.02724 125.9
[M+HCOO]- 242.02818 148.6
[M+CH3COO]- 256.04383 177.4
[M+Na-2H]- 218.00465 138.0
[M]+ 197.02943 129.2
[M]- 197.03053 129.2
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.