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

99
Patents

243.94975 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.95703 140.6
[M+Na]+ 266.93897 144.8
[M-H]- 242.94247 137.7
[M+NH4]+ 261.98357 155.4
[M+K]+ 282.91291 147.0
[M+H-H2O]+ 226.94701 125.9
[M+HCOO]- 288.94795 157.3
[M+CH3COO]- 302.96360 196.2
[M+Na-2H]- 264.92442 135.2
[M]+ 243.94920 131.9
[M]- 243.95030 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