CID 50923582

N-(diaminomethylidene)-1-(3,5-difluoropyridin-4-yl)-4-fluoroisoquinoline-7-carboxamide dihydrochloride

Structural Information

Molecular Formula
C16H10F3N5O
SMILES
C1=CC2=C(C=C1C(=O)N=C(N)N)C(=NC=C2F)C3=C(C=NC=C3F)F
InChI
InChI=1S/C16H10F3N5O/c17-10-6-23-14(13-11(18)4-22-5-12(13)19)9-3-7(1-2-8(9)10)15(25)24-16(20)21/h1-6H,(H4,20,21,24,25)
InChIKey
PQFJGRYHVVMYIW-UHFFFAOYSA-N
Compound name
N-(diaminomethylidene)-1-(3,5-difluoropyridin-4-yl)-4-fluoroisoquinoline-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

345.08374 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09102 177.8
[M+Na]+ 368.07296 187.8
[M-H]- 344.07646 180.3
[M+NH4]+ 363.11756 188.9
[M+K]+ 384.04690 181.4
[M+H-H2O]+ 328.08100 165.3
[M+HCOO]- 390.08194 197.2
[M+CH3COO]- 404.09759 222.6
[M+Na-2H]- 366.05841 180.3
[M]+ 345.08319 172.9
[M]- 345.08429 172.9
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