CID 177894

Tcmdc-137283

Structural Information

Molecular Formula
C16H21N5
SMILES
CCC(CC)N1C(=CC2=C1C=CC3=C2C(=NC(=N3)N)N)C
InChI
InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)
InChIKey
YBHNZQJIFKDDHM-UHFFFAOYSA-N
Compound name
8-methyl-7-pentan-3-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

283.1797 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.18698 168.0
[M+Na]+ 306.16892 181.0
[M+NH4]+ 301.21352 175.4
[M+K]+ 322.14286 176.2
[M-H]- 282.17242 170.5
[M+Na-2H]- 304.15437 172.3
[M]+ 283.17915 170.4
[M]- 283.18025 170.4
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