CID 18967624

4-chloroquinazolin-6-yl acetate

Structural Information

Molecular Formula
C10H7ClN2O2
SMILES
CC(=O)OC1=CC2=C(C=C1)N=CN=C2Cl
InChI
InChI=1S/C10H7ClN2O2/c1-6(14)15-7-2-3-9-8(4-7)10(11)13-5-12-9/h2-5H,1H3
InChIKey
LSBGXLOBLBWVEN-UHFFFAOYSA-N
Compound name
(4-chloroquinazolin-6-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

222.0196 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.02688 142.3
[M+Na]+ 245.00882 153.3
[M-H]- 221.01232 144.5
[M+NH4]+ 240.05342 160.1
[M+K]+ 260.98276 149.3
[M+H-H2O]+ 205.01686 135.4
[M+HCOO]- 267.01780 158.8
[M+CH3COO]- 281.03345 186.6
[M+Na-2H]- 242.99427 150.3
[M]+ 222.01905 146.6
[M]- 222.02015 146.6
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