CID 162345163

Ns00133722

Structural Information

Molecular Formula
C12H9IO2
SMILES
CC1=CC2=CC=CC=C2C(=C1I)C(=O)O
InChI
InChI=1S/C12H9IO2/c1-7-6-8-4-2-3-5-9(8)10(11(7)13)12(14)15/h2-6H,1H3,(H,14,15)
InChIKey
GNMYBCJHPUIYMR-UHFFFAOYSA-N
Compound name
2-iodo-3-methylnaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.96472 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.971996 148.5
[M+Na]+ 334.953938 150.8
[M-H]- 310.957444 145.2
[M+NH4]+ 329.998543 163.3
[M+K]+ 350.927878 153.2
[M+H-H2O]+ 294.961980 139.3
[M+HCOO]- 356.962921 164.7
[M+CH3COO]- 370.978571 193.9
[M+Na-2H]- 332.939386 142.3
[M]+ 311.96417142 146.5
[M]- 311.96526858 146.5
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.