CID 71771710

116883-62-6

Structural Information

Molecular Formula
C14H13IO3
SMILES
C[C@@H](C1=CC2=C(C=C1)C(=C(C=C2)OC)I)C(=O)O
InChI
InChI=1S/C14H13IO3/c1-8(14(16)17)9-3-5-11-10(7-9)4-6-12(18-2)13(11)15/h3-8H,1-2H3,(H,16,17)/t8-/m0/s1
InChIKey
MNTGUQDQTXNYMT-QMMMGPOBSA-N
Compound name
(2S)-2-(5-iodo-6-methoxynaphthalen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

355.99094 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.99822 162.5
[M+Na]+ 378.98016 163.4
[M-H]- 354.98366 158.8
[M+NH4]+ 374.02476 175.4
[M+K]+ 394.95410 166.6
[M+H-H2O]+ 338.98820 152.7
[M+HCOO]- 400.98914 177.2
[M+CH3COO]- 415.00479 202.3
[M+Na-2H]- 376.96561 154.0
[M]+ 355.99039 161.8
[M]- 355.99149 161.8
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