CID 19576647

6752-13-2

Structural Information

Molecular Formula
C5H5IN2O2
SMILES
C1=C(C=NN1CC(=O)O)I
InChI
InChI=1S/C5H5IN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKey
VYRSJDHAOMNMLF-UHFFFAOYSA-N
Compound name
2-(4-iodopyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

251.93958 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94686 133.6
[M+Na]+ 274.92880 135.8
[M-H]- 250.93230 127.0
[M+NH4]+ 269.97340 148.6
[M+K]+ 290.90274 140.4
[M+H-H2O]+ 234.93684 123.8
[M+HCOO]- 296.93778 150.6
[M+CH3COO]- 310.95343 179.2
[M+Na-2H]- 272.91425 126.8
[M]+ 251.93903 131.4
[M]- 251.94013 131.4
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

patents stripe