CID 135429890

Nsc319027

Structural Information

Molecular Formula
C16H9Cl2N3O
SMILES
C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=C(C(=CC(=C3)Cl)Cl)O)/C#N
InChI
InChI=1S/C16H9Cl2N3O/c17-11-6-9(15(22)12(18)7-11)5-10(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,22H,(H,20,21)/b10-5+
InChIKey
MEITWMVAGFKNHA-BJMVGYQFSA-N
Compound name
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

329.01227 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01955 177.8
[M+Na]+ 352.00149 191.7
[M-H]- 328.00499 178.6
[M+NH4]+ 347.04609 190.4
[M+K]+ 367.97543 180.3
[M+H-H2O]+ 312.00953 164.1
[M+HCOO]- 374.01047 184.7
[M+CH3COO]- 388.02612 186.5
[M+Na-2H]- 349.98694 178.8
[M]+ 329.01172 175.0
[M]- 329.01282 175.0
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.