CID 467898

Tcmdc-137306

Structural Information

Molecular Formula
C16H21N5
SMILES
CCC1=CC2=C(N1C(C)(C)C)C=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C16H21N5/c1-5-9-8-10-12(21(9)16(2,3)4)7-6-11-13(10)14(17)20-15(18)19-11/h6-8H,5H2,1-4H3,(H4,17,18,19,20)
InChIKey
UOAQMUMUMLWAOF-UHFFFAOYSA-N
Compound name
7-tert-butyl-8-ethylpyrrolo[3,2-f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

283.1797 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.18698 172.5
[M+Na]+ 306.16892 184.1
[M-H]- 282.17242 174.8
[M+NH4]+ 301.21352 188.6
[M+K]+ 322.14286 178.2
[M+H-H2O]+ 266.17696 164.8
[M+HCOO]- 328.17790 191.7
[M+CH3COO]- 342.19355 183.9
[M+Na-2H]- 304.15437 177.5
[M]+ 283.17915 174.4
[M]- 283.18025 174.4
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