CID 673662

Akos024326262

Structural Information

Molecular Formula
C11H10BrN3O5
SMILES
CC1=C(C(=NN1CC2=CC=C(O2)C(=O)OC)[N+](=O)[O-])Br
InChI
InChI=1S/C11H10BrN3O5/c1-6-9(12)10(15(17)18)13-14(6)5-7-3-4-8(20-7)11(16)19-2/h3-4H,5H2,1-2H3
InChIKey
QDXROBZGVPIVNO-UHFFFAOYSA-N
Compound name
methyl 5-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.98038 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.98766 167.8
[M+Na]+ 365.96960 180.5
[M-H]- 341.97310 177.0
[M+NH4]+ 361.01420 184.1
[M+K]+ 381.94354 167.9
[M+H-H2O]+ 325.97764 170.5
[M+HCOO]- 387.97858 190.7
[M+CH3COO]- 401.99423 199.1
[M+Na-2H]- 363.95505 173.3
[M]+ 342.97983 191.6
[M]- 342.98093 191.6
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.