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]+ 284.986916 152.6
[M+Na]+ 306.968858 166.6
[M-H]- 282.972364 160.3
[M+NH4]+ 302.013463 171.5
[M+K]+ 322.942798 157.1
[M+H-H2O]+ 266.976900 152.2
[M+HCOO]- 328.977841 173.7
[M+CH3COO]- 342.993491 192.3
[M+Na-2H]- 304.954306 156.6
[M]+ 283.97909142 175.4
[M]- 283.98018858 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.