CID 467904

Tcmdc-137312

Structural Information

Molecular Formula
C18H25N5
SMILES
CCCC1=CC2=C(N1C(CC)CC)C=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C18H25N5/c1-4-7-12-10-13-15(23(12)11(5-2)6-3)9-8-14-16(13)17(19)22-18(20)21-14/h8-11H,4-7H2,1-3H3,(H4,19,20,21,22)
InChIKey
UQVFPVMLTBNEKT-UHFFFAOYSA-N
Compound name
7-pentan-3-yl-8-propylpyrrolo[3,2-f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

311.211 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.21828 179.2
[M+Na]+ 334.20022 189.1
[M-H]- 310.20372 180.8
[M+NH4]+ 329.24482 193.8
[M+K]+ 350.17416 182.7
[M+H-H2O]+ 294.20826 170.4
[M+HCOO]- 356.20920 198.4
[M+CH3COO]- 370.22485 189.5
[M+Na-2H]- 332.18567 181.3
[M]+ 311.21045 181.7
[M]- 311.21155 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.