CID 22352372

3-iodo-2-methylphenol

Structural Information

Molecular Formula
C7H7IO
SMILES
CC1=C(C=CC=C1I)O
InChI
InChI=1S/C7H7IO/c1-5-6(8)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey
LHKIGGPZRMWBCT-UHFFFAOYSA-N
Compound name
3-iodo-2-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

233.95416 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.96144 131.8
[M+Na]+ 256.94338 134.0
[M-H]- 232.94688 127.9
[M+NH4]+ 251.98798 148.8
[M+K]+ 272.91732 137.9
[M+H-H2O]+ 216.95142 123.5
[M+HCOO]- 278.95236 150.3
[M+CH3COO]- 292.96801 178.9
[M+Na-2H]- 254.92883 126.6
[M]+ 233.95361 128.8
[M]- 233.95471 128.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe