CID 16129168

Nrc-2694

Structural Information

Molecular Formula
C24H26N4O3
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCCN4CCOCC4
InChI
InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
InChIKey
WBKHQQZRHCECKK-UHFFFAOYSA-N
Compound name
N-(3-ethynylphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

86
Patents

418.2005 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20778 197.8
[M+Na]+ 441.18972 204.7
[M-H]- 417.19322 199.3
[M+NH4]+ 436.23432 200.8
[M+K]+ 457.16366 196.4
[M+H-H2O]+ 401.19776 178.4
[M+HCOO]- 463.19870 206.1
[M+CH3COO]- 477.21435 202.7
[M+Na-2H]- 439.17517 199.6
[M]+ 418.19995 191.9
[M]- 418.20105 191.9
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