CID 22471881

308085-25-8

Structural Information

Molecular Formula
C9H5F3N2O2
SMILES
C1=CC(=C(C=C1C2(N=N2)C(F)(F)F)O)C=O
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)8(13-14-8)6-2-1-5(4-15)7(16)3-6/h1-4,16H
InChIKey
BHQFZXNSVZPFNH-UHFFFAOYSA-N
Compound name
2-hydroxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

230.03032 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.037596 146.0
[M+Na]+ 253.019538 158.9
[M-H]- 229.023044 146.9
[M+NH4]+ 248.064143 158.1
[M+K]+ 268.993478 154.4
[M+H-H2O]+ 213.027580 137.0
[M+HCOO]- 275.028521 164.0
[M+CH3COO]- 289.044171 188.3
[M+Na-2H]- 251.004986 153.4
[M]+ 230.02977142 146.8
[M]- 230.03086858 146.8
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

patents stripe