CID 91869480

3-(2,2-difluoroethoxy)-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C5H5F2N3O3
SMILES
C1=NNC(=C1[N+](=O)[O-])OCC(F)F
InChI
InChI=1S/C5H5F2N3O3/c6-4(7)2-13-5-3(10(11)12)1-8-9-5/h1,4H,2H2,(H,8,9)
InChIKey
IVZGNFMNYGCHAS-UHFFFAOYSA-N
Compound name
5-(2,2-difluoroethoxy)-4-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

193.02989 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03717 131.3
[M+Na]+ 216.01911 139.2
[M-H]- 192.02261 128.8
[M+NH4]+ 211.06371 148.2
[M+K]+ 231.99305 133.8
[M+H-H2O]+ 176.02715 127.4
[M+HCOO]- 238.02809 152.2
[M+CH3COO]- 252.04374 172.6
[M+Na-2H]- 214.00456 137.5
[M]+ 193.02934 127.1
[M]- 193.03044 127.1
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