CID 70701090

3-amino-4-iodobenzonitrile

Structural Information

Molecular Formula
C7H5IN2
SMILES
C1=CC(=C(C=C1C#N)N)I
InChI
InChI=1S/C7H5IN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
InChIKey
JURDBYHADODTPF-UHFFFAOYSA-N
Compound name
3-amino-4-iodobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

243.94975 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.957026 140.6
[M+Na]+ 266.938968 144.8
[M-H]- 242.942474 137.7
[M+NH4]+ 261.983573 155.4
[M+K]+ 282.912908 147.0
[M+H-H2O]+ 226.947010 125.9
[M+HCOO]- 288.947951 157.3
[M+CH3COO]- 302.963601 196.2
[M+Na-2H]- 264.924416 135.2
[M]+ 243.94920142 131.9
[M]- 243.95029858 131.9
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