CID 137348638

Ms012

Structural Information

Molecular Formula
C22H35N5O2
SMILES
CCCCCCNC1=NC2=CC(=C(C=C2C(=N1)NC3CCN(CC3)C)OC)OC
InChI
InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
InChIKey
ZYNUWSFRZCRKSN-UHFFFAOYSA-N
Compound name
2-N-hexyl-6,7-dimethoxy-4-N-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

401.27908 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.28636 202.5
[M+Na]+ 424.26830 206.4
[M-H]- 400.27180 204.6
[M+NH4]+ 419.31290 209.9
[M+K]+ 440.24224 201.1
[M+H-H2O]+ 384.27634 190.5
[M+HCOO]- 446.27728 217.8
[M+CH3COO]- 460.29293 232.7
[M+Na-2H]- 422.25375 204.2
[M]+ 401.27853 203.6
[M]- 401.27963 203.6
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