CID 61035409

5-[(4-bromo-1h-pyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C10H9BrN2O3
SMILES
CC1=C(C=C(O1)CN2C=C(C=N2)Br)C(=O)O
InChI
InChI=1S/C10H9BrN2O3/c1-6-9(10(14)15)2-8(16-6)5-13-4-7(11)3-12-13/h2-4H,5H2,1H3,(H,14,15)
InChIKey
LNUKEJXFHDTVET-UHFFFAOYSA-N
Compound name
5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.97964 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.98692 152.6
[M+Na]+ 306.96886 166.6
[M-H]- 282.97236 160.3
[M+NH4]+ 302.01346 171.5
[M+K]+ 322.94280 157.1
[M+H-H2O]+ 266.97690 152.2
[M+HCOO]- 328.97784 173.7
[M+CH3COO]- 342.99349 192.3
[M+Na-2H]- 304.95431 156.6
[M]+ 283.97909 175.4
[M]- 283.98019 175.4
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.