CID 16729445

Schembl12151965

Structural Information

Molecular Formula
C22H17BrFN5O2
SMILES
C1CN(CCN1C(=NC#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)Br
InChI
InChI=1S/C22H17BrFN5O2/c23-16-6-7-17(24)18-15(12-26-19(16)18)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
QDGBJQRYGFKFOW-UHFFFAOYSA-N
Compound name
[[4-[2-(7-bromo-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

481.05496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.06224 204.6
[M+Na]+ 504.04418 214.6
[M-H]- 480.04768 207.8
[M+NH4]+ 499.08878 212.1
[M+K]+ 520.01812 198.9
[M+H-H2O]+ 464.05222 192.4
[M+HCOO]- 526.05316 215.6
[M+CH3COO]- 540.06881 211.1
[M+Na-2H]- 502.02963 203.1
[M]+ 481.05441 211.9
[M]- 481.05551 211.9
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