CID 135486395

Ciliobrevin a

Structural Information

Molecular Formula
C17H9Cl2N3O2
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)C(=C(C3=C(C=C(C=C3)Cl)Cl)O)C#N
InChI
InChI=1S/C17H9Cl2N3O2/c18-9-5-6-10(13(19)7-9)15(23)12(8-20)16-21-14-4-2-1-3-11(14)17(24)22-16/h1-7,23H,(H,21,22,24)
InChIKey
UEZZGQDPOFILFH-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

61
Patents

357.00717 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.01445 180.8
[M+Na]+ 379.99639 193.2
[M-H]- 355.99989 181.3
[M+NH4]+ 375.04099 190.4
[M+K]+ 395.97033 182.5
[M+H-H2O]+ 340.00443 167.1
[M+HCOO]- 402.00537 185.0
[M+CH3COO]- 416.02102 188.4
[M+Na-2H]- 377.98184 182.4
[M]+ 357.00662 176.7
[M]- 357.00772 176.7
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

patents stripe