CID 131697831

2209086-71-3

Structural Information

Molecular Formula
C7H9IO2
SMILES
C1C2(CC1(C2)I)CC(=O)O
InChI
InChI=1S/C7H9IO2/c8-7-2-6(3-7,4-7)1-5(9)10/h1-4H2,(H,9,10)
InChIKey
PVOFQSLMRHXHOH-UHFFFAOYSA-N
Compound name
2-(3-iodo-1-bicyclo[1.1.1]pentanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.96474 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.972016 151.3
[M+Na]+ 274.953958 150.3
[M-H]- 250.957464 148.8
[M+NH4]+ 269.998563 154.8
[M+K]+ 290.927898 159.5
[M+H-H2O]+ 234.962000 137.3
[M+HCOO]- 296.962941 159.9
[M+CH3COO]- 310.978591 208.7
[M+Na-2H]- 272.939406 148.7
[M]+ 251.96419142 172.3
[M]- 251.96528858 172.3
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.