CID 128718

85559-46-2

Structural Information

Molecular Formula
C9H5F3N2O2
SMILES
C1=CC(=CC=C1C(=O)O)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)
InChIKey
CZPAJVBVULSLGG-UHFFFAOYSA-N
Compound name
4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

278
Patents

230.03032 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.037596 145.2
[M+Na]+ 253.019538 157.0
[M-H]- 229.023044 145.8
[M+NH4]+ 248.064143 156.9
[M+K]+ 268.993478 153.0
[M+H-H2O]+ 213.027580 136.1
[M+HCOO]- 275.028521 162.4
[M+CH3COO]- 289.044171 188.0
[M+Na-2H]- 251.004986 152.2
[M]+ 230.02977142 145.1
[M]- 230.03086858 145.1
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