CID 122480740

3-[3-(trifluoromethyl)-3h-diazirin-3-yl]benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C8H4ClF3N2O2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)Cl)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C8H4ClF3N2O2S/c9-17(15,16)6-3-1-2-5(4-6)7(13-14-7)8(10,11)12/h1-4H
InChIKey
LQWSIPCBLRHYBE-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

283.9634 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.970676 148.1
[M+Na]+ 306.952618 161.1
[M-H]- 282.956124 149.9
[M+NH4]+ 301.997223 159.7
[M+K]+ 322.926558 155.8
[M+H-H2O]+ 266.960660 139.8
[M+HCOO]- 328.961601 157.2
[M+CH3COO]- 342.977251 193.6
[M+Na-2H]- 304.938066 154.8
[M]+ 283.96285142 152.4
[M]- 283.96394858 152.4
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