CID 19735213

3-iodo-5-methylaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
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

No literature data available for this compound.

Patent stripe

patents stripe