CID 599961

113787-85-2

Structural Information

Molecular Formula
C8H5F3N2O
SMILES
C1=CC(=CC(=C1)O)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)7(12-13-7)5-2-1-3-6(14)4-5/h1-4,14H
InChIKey
BGENIUKSOIBFBA-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)diazirin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

202.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.04268 139.0
[M+Na]+ 225.02462 151.3
[M-H]- 201.02812 139.7
[M+NH4]+ 220.06922 152.0
[M+K]+ 240.99856 147.3
[M+H-H2O]+ 185.03266 129.9
[M+HCOO]- 247.03360 157.1
[M+CH3COO]- 261.04925 183.2
[M+Na-2H]- 223.01007 147.5
[M]+ 202.03485 138.3
[M]- 202.03595 138.3
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