CID 74766095

Pf-6422899

Structural Information

Molecular Formula
C20H14ClFN4O2
SMILES
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCC#C
InChI
InChI=1S/C20H14ClFN4O2/c1-3-7-28-18-10-16-13(9-17(18)26-19(27)4-2)20(24-11-23-16)25-12-5-6-15(22)14(21)8-12/h1,4-6,8-11H,2,7H2,(H,26,27)(H,23,24,25)
InChIKey
AZLXGJFHSLQCPV-UHFFFAOYSA-N
Compound name
N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

396.07892 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08620 192.9
[M+Na]+ 419.06814 203.9
[M-H]- 395.07164 193.3
[M+NH4]+ 414.11274 200.9
[M+K]+ 435.04208 193.9
[M+H-H2O]+ 379.07618 176.4
[M+HCOO]- 441.07712 202.7
[M+CH3COO]- 455.09277 229.6
[M+Na-2H]- 417.05359 194.3
[M]+ 396.07837 189.1
[M]- 396.07947 189.1
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