CID 2736893

5-amino-2,2-difluoro-1,3-benzodioxole

Structural Information

Molecular Formula
C7H5F2NO2
SMILES
C1=CC2=C(C=C1N)OC(O2)(F)F
InChI
InChI=1S/C7H5F2NO2/c8-7(9)11-5-2-1-4(10)3-6(5)12-7/h1-3H,10H2
InChIKey
CVYQRDKVWVBOFP-UHFFFAOYSA-N
Compound name
2,2-difluoro-1,3-benzodioxol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1035
Patents

173.02884 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.036116 127.6
[M+Na]+ 196.018058 138.5
[M-H]- 172.021564 131.3
[M+NH4]+ 191.062663 150.0
[M+K]+ 211.991998 138.2
[M+H-H2O]+ 156.026100 121.8
[M+HCOO]- 218.027041 148.9
[M+CH3COO]- 232.042691 178.6
[M+Na-2H]- 194.003506 136.4
[M]+ 173.02829142 126.3
[M]- 173.02938858 126.3
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