CID 467900

Tcmdc-137308

Structural Information

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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.18698 170.2
[M+Na]+ 306.16892 181.0
[M-H]- 282.17242 172.2
[M+NH4]+ 301.21352 186.0
[M+K]+ 322.14286 175.1
[M+H-H2O]+ 266.17696 161.8
[M+HCOO]- 328.17790 190.1
[M+CH3COO]- 342.19355 181.4
[M+Na-2H]- 304.15437 173.4
[M]+ 283.17915 172.1
[M]- 283.18025 172.1
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