CID 16128343

Schembl12151951

Structural Information

Molecular Formula
C22H18FN5O2
SMILES
C1CN(CCN1C(=NC#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H18FN5O2/c23-17-7-4-8-18-19(17)16(13-25-18)20(29)22(30)28-11-9-27(10-12-28)21(26-14-24)15-5-2-1-3-6-15/h1-8,13,25H,9-12H2
InChIKey
LEJGOGSIOMDTBS-UHFFFAOYSA-N
Compound name
[[4-[2-(4-fluoro-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

403.14444 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15172 197.1
[M+Na]+ 426.13366 204.2
[M-H]- 402.13716 198.9
[M+NH4]+ 421.17826 203.4
[M+K]+ 442.10760 194.9
[M+H-H2O]+ 386.14170 178.0
[M+HCOO]- 448.14264 207.8
[M+CH3COO]- 462.15829 202.3
[M+Na-2H]- 424.11911 195.3
[M]+ 403.14389 187.0
[M]- 403.14499 187.0
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