CID 89401371

2-iodo-4-propylaniline

Structural Information

Molecular Formula
C9H12IN
SMILES
CCCC1=CC(=C(C=C1)N)I
InChI
InChI=1S/C9H12IN/c1-2-3-7-4-5-9(11)8(10)6-7/h4-6H,2-3,11H2,1H3
InChIKey
DTEWTHJIDLKRFR-UHFFFAOYSA-N
Compound name
2-iodo-4-propylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

261.00146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.00874 144.6
[M+Na]+ 283.99068 145.6
[M-H]- 259.99418 141.1
[M+NH4]+ 279.03528 160.6
[M+K]+ 299.96462 148.9
[M+H-H2O]+ 243.99872 135.4
[M+HCOO]- 305.99966 164.0
[M+CH3COO]- 320.01531 189.2
[M+Na-2H]- 281.97613 137.7
[M]+ 261.00091 141.0
[M]- 261.00201 141.0
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