CID 11718011

(4-chlorophenyl)-[5-chloro-3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methanone oxime

Structural Information

Molecular Formula
C18H12Cl2N4O2
SMILES
C1=CC(=CC=C1/C(=N\O)/C2=C(C3=C(O2)C=CC(=C3)Cl)CN4C=NC=N4)Cl
InChI
InChI=1S/C18H12Cl2N4O2/c19-12-3-1-11(2-4-12)17(23-25)18-15(8-24-10-21-9-22-24)14-7-13(20)5-6-16(14)26-18/h1-7,9-10,25H,8H2/b23-17+
InChIKey
SKGZICOOIRHPBB-HAVVHWLPSA-N
Compound name
(NE)-N-[(4-chlorophenyl)-[5-chloro-3-(1,2,4-triazol-1-ylmethyl)-1-benzofuran-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.03372 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04100 187.8
[M+Na]+ 409.02294 199.5
[M-H]- 385.02644 195.8
[M+NH4]+ 404.06754 199.5
[M+K]+ 424.99688 193.1
[M+H-H2O]+ 369.03098 178.1
[M+HCOO]- 431.03192 200.3
[M+CH3COO]- 445.04757 198.6
[M+Na-2H]- 407.00839 189.3
[M]+ 386.03317 195.2
[M]- 386.03427 195.2
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.