CID 72222103

2-iodo-3-methylphenol

Structural Information

Molecular Formula
C7H7IO
SMILES
CC1=C(C(=CC=C1)O)I
InChI
InChI=1S/C7H7IO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
InChIKey
SQQLELZQLWQUEP-UHFFFAOYSA-N
Compound name
2-iodo-3-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

233.95416 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.961436 131.8
[M+Na]+ 256.943378 134.0
[M-H]- 232.946884 127.9
[M+NH4]+ 251.987983 148.8
[M+K]+ 272.917318 137.9
[M+H-H2O]+ 216.951420 123.5
[M+HCOO]- 278.952361 150.3
[M+CH3COO]- 292.968011 178.9
[M+Na-2H]- 254.928826 126.6
[M]+ 233.95361142 128.8
[M]- 233.95470858 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