CID 7017493

1001500-11-3

Structural Information

Molecular Formula
C9H9BrF2N2O2
SMILES
C1CC1C2=C(C(=NN2CC(=O)O)C(F)F)Br
InChI
InChI=1S/C9H9BrF2N2O2/c10-6-7(9(11)12)13-14(3-5(15)16)8(6)4-1-2-4/h4,9H,1-3H2,(H,15,16)
InChIKey
SJSXTDRAALFSRN-UHFFFAOYSA-N
Compound name
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.98154 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.98882 155.8
[M+Na]+ 316.97076 169.9
[M-H]- 292.97426 160.2
[M+NH4]+ 312.01536 169.3
[M+K]+ 332.94470 156.6
[M+H-H2O]+ 276.97880 153.0
[M+HCOO]- 338.97974 172.0
[M+CH3COO]- 352.99539 198.6
[M+Na-2H]- 314.95621 157.0
[M]+ 293.98099 174.2
[M]- 293.98209 174.2
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

No patent data available for this compound.