CID 68457138

4-amino-3-iodo-5-methylbenzonitrile

Structural Information

Molecular Formula
C8H7IN2
SMILES
CC1=CC(=CC(=C1N)I)C#N
InChI
InChI=1S/C8H7IN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
InChIKey
XYYCIFLNGUWCRB-UHFFFAOYSA-N
Compound name
4-amino-3-iodo-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

257.9654 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.97268 143.9
[M+Na]+ 280.95462 148.5
[M-H]- 256.95812 141.2
[M+NH4]+ 275.99922 158.5
[M+K]+ 296.92856 150.7
[M+H-H2O]+ 240.96266 129.3
[M+HCOO]- 302.96360 160.3
[M+CH3COO]- 316.97925 199.8
[M+Na-2H]- 278.94007 137.5
[M]+ 257.96485 135.8
[M]- 257.96595 135.8
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