CID 6477932

(e)-2-(benzotriazol-1-yl)-3-(2,3-dichlorophenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C15H8Cl2N4
SMILES
C1=CC=C2C(=C1)N=NN2/C(=C/C3=C(C(=CC=C3)Cl)Cl)/C#N
InChI
InChI=1S/C15H8Cl2N4/c16-12-5-3-4-10(15(12)17)8-11(9-18)21-14-7-2-1-6-13(14)19-20-21/h1-8H/b11-8+
InChIKey
ATWODCNSBYPJKO-DHZHZOJOSA-N
Compound name
(E)-2-(benzotriazol-1-yl)-3-(2,3-dichlorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0126 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.01988 171.5
[M+Na]+ 337.00182 185.3
[M-H]- 313.00532 172.5
[M+NH4]+ 332.04642 184.0
[M+K]+ 352.97576 174.9
[M+H-H2O]+ 297.00986 155.4
[M+HCOO]- 359.01080 179.4
[M+CH3COO]- 373.02645 180.6
[M+Na-2H]- 334.98727 174.1
[M]+ 314.01205 169.9
[M]- 314.01315 169.9
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.