CID 21236553

1645-96-1

Structural Information

Molecular Formula
C7H3F2NO4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])OC(O2)(F)F
InChI
InChI=1S/C7H3F2NO4/c8-7(9)13-5-2-1-4(10(11)12)3-6(5)14-7/h1-3H
InChIKey
YCLXTFDBDIYVPZ-UHFFFAOYSA-N
Compound name
2,2-difluoro-5-nitro-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

203.00302 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.010296 131.7
[M+Na]+ 225.992238 141.7
[M-H]- 201.995744 135.8
[M+NH4]+ 221.036843 152.2
[M+K]+ 241.966178 138.2
[M+H-H2O]+ 186.000280 130.5
[M+HCOO]- 248.001221 153.6
[M+CH3COO]- 262.016871 176.1
[M+Na-2H]- 223.977686 142.7
[M]+ 203.00247142 130.9
[M]- 203.00356858 130.9
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