CID 118889

3-iodo-p-toluidine

Structural Information

Molecular Formula
C7H8IN
SMILES
CC1=C(C=C(C=C1)N)I
InChI
InChI=1S/C7H8IN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
InChIKey
RRUDMHNAMZFNEK-UHFFFAOYSA-N
Compound name
3-iodo-4-methylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

619
Patents

232.97015 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.97743 134.8
[M+Na]+ 255.95937 136.7
[M-H]- 231.96287 131.7
[M+NH4]+ 251.00397 151.9
[M+K]+ 271.93331 140.4
[M+H-H2O]+ 215.96741 126.0
[M+HCOO]- 277.96835 154.8
[M+CH3COO]- 291.98400 183.4
[M+Na-2H]- 253.94482 129.0
[M]+ 232.96960 130.5
[M]- 232.97070 130.5
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