CID 6477931

(e)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C15H9IN4
SMILES
C1=CC=C2C(=C1)N=NN2/C(=C/C3=CC(=CC=C3)I)/C#N
InChI
InChI=1S/C15H9IN4/c16-12-5-3-4-11(8-12)9-13(10-17)20-15-7-2-1-6-14(15)18-19-20/h1-9H/b13-9+
InChIKey
MVNGYRWCIJHCIM-UKTHLTGXSA-N
Compound name
(E)-2-(benzotriazol-1-yl)-3-(3-iodophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.98718 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.99446 163.0
[M+Na]+ 394.97640 168.1
[M-H]- 370.97990 158.2
[M+NH4]+ 390.02100 171.7
[M+K]+ 410.95034 165.4
[M+H-H2O]+ 354.98444 143.7
[M+HCOO]- 416.98538 175.5
[M+CH3COO]- 431.00103 169.0
[M+Na-2H]- 392.96185 157.6
[M]+ 371.98663 156.3
[M]- 371.98773 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.