CID 24974831

3-iodo-2-methyl-indole

Structural Information

Molecular Formula
C9H8IN
SMILES
CC1=C(C2=CC=CC=C2N1)I
InChI
InChI=1S/C9H8IN/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5,11H,1H3
InChIKey
FQNMASKRUDYNCK-UHFFFAOYSA-N
Compound name
3-iodo-2-methyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

256.97015 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97743 132.0
[M+Na]+ 279.95937 136.0
[M-H]- 255.96287 127.8
[M+NH4]+ 275.00397 149.7
[M+K]+ 295.93331 137.9
[M+H-H2O]+ 239.96741 123.1
[M+HCOO]- 301.96835 150.7
[M+CH3COO]- 315.98400 142.5
[M+Na-2H]- 277.94482 128.0
[M]+ 256.96960 129.9
[M]- 256.97070 129.9
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