CID 3040839

Pyrazole, 1-acetyl-4-iodo-5-methyl-3-(5-nitro-2-furyl)-

Structural Information

Molecular Formula
C10H8IN3O4
SMILES
CC1=C(C(=NN1C(=O)C)C2=CC=C(O2)[N+](=O)[O-])I
InChI
InChI=1S/C10H8IN3O4/c1-5-9(11)10(12-13(5)6(2)15)7-3-4-8(18-7)14(16)17/h3-4H,1-2H3
InChIKey
LNJIIKYYMAMCJI-UHFFFAOYSA-N
Compound name
1-[4-iodo-5-methyl-3-(5-nitrofuran-2-yl)pyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.95596 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.96324 164.3
[M+Na]+ 383.94518 167.6
[M-H]- 359.94868 164.1
[M+NH4]+ 378.98978 175.7
[M+K]+ 399.91912 168.4
[M+H-H2O]+ 343.95322 158.1
[M+HCOO]- 405.95416 184.3
[M+CH3COO]- 419.96981 195.7
[M+Na-2H]- 381.93063 156.9
[M]+ 360.95541 165.0
[M]- 360.95651 165.0
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.