CID 23658810

4-[3-(trifluoromethyl)-3h-diazirin-3-yl]-benzenepropanoic acid

Structural Information

Molecular Formula
C11H9F3N2O2
SMILES
C1=CC(=CC=C1CCC(=O)O)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C11H9F3N2O2/c12-11(13,14)10(15-16-10)8-4-1-7(2-5-8)3-6-9(17)18/h1-2,4-5H,3,6H2,(H,17,18)
InChIKey
JGDZOJLVEAQZEN-UHFFFAOYSA-N
Compound name
3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

258.0616 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06888 153.6
[M+Na]+ 281.05082 164.6
[M-H]- 257.05432 153.9
[M+NH4]+ 276.09542 164.3
[M+K]+ 297.02476 160.2
[M+H-H2O]+ 241.05886 144.2
[M+HCOO]- 303.05980 170.2
[M+CH3COO]- 317.07545 193.7
[M+Na-2H]- 279.03627 159.7
[M]+ 258.06105 154.2
[M]- 258.06215 154.2
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

patents stripe