CID 23631972

Ml045

Structural Information

Molecular Formula
C16H14ClN3O
SMILES
C1=CC(=CC=C1CCNC2=NC=NC3=C2C=C(C=C3)Cl)O
InChI
InChI=1S/C16H14ClN3O/c17-12-3-6-15-14(9-12)16(20-10-19-15)18-8-7-11-1-4-13(21)5-2-11/h1-6,9-10,21H,7-8H2,(H,18,19,20)
InChIKey
MZQYEXKXFXQJMD-UHFFFAOYSA-N
Compound name
4-[2-[(6-chloroquinazolin-4-yl)amino]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

24
Patents

299.08255 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.089826 166.6
[M+Na]+ 322.071768 176.0
[M-H]- 298.075274 170.1
[M+NH4]+ 317.116373 180.0
[M+K]+ 338.045708 168.5
[M+H-H2O]+ 282.079810 157.7
[M+HCOO]- 344.080751 182.5
[M+CH3COO]- 358.096401 177.3
[M+Na-2H]- 320.057216 174.3
[M]+ 299.08200142 168.4
[M]- 299.08309858 168.4
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