CID 467901

Tcmdc-137311

Structural Information

Molecular Formula
C17H23N5
SMILES
CC(C)N1C2=C(C=C1C(C)(C)C)C3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C17H23N5/c1-9(2)22-12-7-6-11-14(15(18)21-16(19)20-11)10(12)8-13(22)17(3,4)5/h6-9H,1-5H3,(H4,18,19,20,21)
InChIKey
MNNFNNXYNRMMNE-UHFFFAOYSA-N
Compound name
8-tert-butyl-7-propan-2-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

297.19534 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.20262 177.1
[M+Na]+ 320.18456 187.8
[M-H]- 296.18806 179.2
[M+NH4]+ 315.22916 192.5
[M+K]+ 336.15850 182.3
[M+H-H2O]+ 280.19260 169.3
[M+HCOO]- 342.19354 194.9
[M+CH3COO]- 356.20919 213.5
[M+Na-2H]- 318.17001 180.5
[M]+ 297.19479 178.6
[M]- 297.19589 178.6
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