CID 46318299

2-(4-iodo-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H7IN2O2
SMILES
CC(C(=O)O)N1C=C(C=N1)I
InChI
InChI=1S/C6H7IN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)
InChIKey
VPXFCAUGPKPCFF-UHFFFAOYSA-N
Compound name
2-(4-iodopyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

265.95523 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.962506 138.2
[M+Na]+ 288.944448 139.7
[M-H]- 264.947954 131.6
[M+NH4]+ 283.989053 152.5
[M+K]+ 304.918388 144.5
[M+H-H2O]+ 248.952490 128.2
[M+HCOO]- 310.953431 153.9
[M+CH3COO]- 324.969081 182.9
[M+Na-2H]- 286.929896 129.7
[M]+ 265.95468142 135.7
[M]- 265.95577858 135.7
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