CID 182212

Kt 1

Structural Information

Molecular Formula
C16H22N4O6
SMILES
COC1=C(C(=C2C(=C1)C(=NC=N2)NCCCCCO[N+](=O)[O-])OC)OC
InChI
InChI=1S/C16H22N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,17,18,19)
InChIKey
XEMQGFBCRICHHG-UHFFFAOYSA-N
Compound name
5-[(6,7,8-trimethoxyquinazolin-4-yl)amino]pentyl nitrate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

419
Patents

366.15393 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.161206 182.4
[M+Na]+ 389.143148 188.1
[M-H]- 365.146654 184.1
[M+NH4]+ 384.187753 192.0
[M+K]+ 405.117088 182.2
[M+H-H2O]+ 349.151190 176.9
[M+HCOO]- 411.152131 204.3
[M+CH3COO]- 425.167781 214.5
[M+Na-2H]- 387.128596 190.3
[M]+ 366.15338142 189.2
[M]- 366.15447858 189.2
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