CID 490673

Py 461

Structural Information

Molecular Formula
C13H14N4O
SMILES
COC1=CC=CC2=C1CCC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C13H14N4O/c1-18-10-4-2-3-8-7(10)5-6-9-11(8)12(14)17-13(15)16-9/h2-4H,5-6H2,1H3,(H4,14,15,16,17)
InChIKey
DVILESGKDWDVHA-UHFFFAOYSA-N
Compound name
7-methoxy-5,6-dihydrobenzo[f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

242.11676 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12404 153.7
[M+Na]+ 265.10598 163.3
[M-H]- 241.10948 156.1
[M+NH4]+ 260.15058 170.1
[M+K]+ 281.07992 158.5
[M+H-H2O]+ 225.11402 145.4
[M+HCOO]- 287.11496 173.5
[M+CH3COO]- 301.13061 165.3
[M+Na-2H]- 263.09143 161.4
[M]+ 242.11621 152.0
[M]- 242.11731 152.0
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