CID 135397653

2262452-06-0

Structural Information

Molecular Formula
C19H12Cl2N4O3
SMILES
CC1=C(C(=O)N(N1)C2=NC3=C(N2)C=CC(=C3Cl)Cl)C4C5=CC=CC=C5C(=O)O4
InChI
InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)
InChIKey
IAWZUQAOMURCLV-UHFFFAOYSA-N
Compound name
2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-(3-oxo-1H-2-benzofuran-1-yl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

15
Patents

414.02866 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.03594 196.3
[M+Na]+ 437.01788 211.0
[M-H]- 413.02138 203.2
[M+NH4]+ 432.06248 208.1
[M+K]+ 452.99182 203.2
[M+H-H2O]+ 397.02592 188.6
[M+HCOO]- 459.02686 203.6
[M+CH3COO]- 473.04251 206.5
[M+Na-2H]- 435.00333 192.1
[M]+ 414.02811 202.9
[M]- 414.02921 202.9
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

patents stripe