CID 467899

Tcmdc-137307

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

283.1797 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.18698 172.2
[M+Na]+ 306.16892 183.7
[M-H]- 282.17242 174.4
[M+NH4]+ 301.21352 188.2
[M+K]+ 322.14286 177.8
[M+H-H2O]+ 266.17696 164.4
[M+HCOO]- 328.17790 191.4
[M+CH3COO]- 342.19355 183.6
[M+Na-2H]- 304.15437 177.2
[M]+ 283.17915 174.1
[M]- 283.18025 174.1
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