CID 3010592

Antibacterial agent 27

Structural Information

Molecular Formula
C18H14N6
SMILES
C1=CC(=CC=C1CN2C=CC3=C2C=CC4=C3C(=NC(=N4)N)N)C#N
InChI
InChI=1S/C18H14N6/c19-9-11-1-3-12(4-2-11)10-24-8-7-13-15(24)6-5-14-16(13)17(20)23-18(21)22-14/h1-8H,10H2,(H4,20,21,22,23)
InChIKey
IZYHVTAYLHFZSP-UHFFFAOYSA-N
Compound name
4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

314.128 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13528 178.7
[M+Na]+ 337.11722 191.4
[M-H]- 313.12072 180.8
[M+NH4]+ 332.16182 190.2
[M+K]+ 353.09116 181.4
[M+H-H2O]+ 297.12526 162.0
[M+HCOO]- 359.12620 195.7
[M+CH3COO]- 373.14185 187.3
[M+Na-2H]- 335.10267 182.8
[M]+ 314.12745 173.2
[M]- 314.12855 173.2
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