CID 16729456

Schembl12151948

Structural Information

Molecular Formula
C22H17F2N5O2
SMILES
C1CN(CCN1C(=NC#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)F
InChI
InChI=1S/C22H17F2N5O2/c23-16-6-7-17(24)19-18(16)15(12-26-19)20(30)22(31)29-10-8-28(9-11-29)21(27-13-25)14-4-2-1-3-5-14/h1-7,12,26H,8-11H2
InChIKey
BREFADIWTNTNQH-UHFFFAOYSA-N
Compound name
[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

421.13504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14232 198.8
[M+Na]+ 444.12426 206.6
[M-H]- 420.12776 199.6
[M+NH4]+ 439.16886 204.6
[M+K]+ 460.09820 197.1
[M+H-H2O]+ 404.13230 179.1
[M+HCOO]- 466.13324 208.5
[M+CH3COO]- 480.14889 203.7
[M+Na-2H]- 442.10971 195.8
[M]+ 421.13449 188.2
[M]- 421.13559 188.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe