CID 9549299

Egfr inhibitor

Structural Information

Molecular Formula
C21H18F3N5O
SMILES
C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=NC(=C3)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
InChIKey
YOHYSYJDKVYCJI-UHFFFAOYSA-N
Compound name
N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

32995
Patents

413.14633 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15361 186.9
[M+Na]+ 436.13555 194.1
[M-H]- 412.13905 193.2
[M+NH4]+ 431.18015 188.8
[M+K]+ 452.10949 186.1
[M+H-H2O]+ 396.14359 173.9
[M+HCOO]- 458.14453 206.3
[M+CH3COO]- 472.16018 231.6
[M+Na-2H]- 434.12100 192.3
[M]+ 413.14578 183.6
[M]- 413.14688 183.6
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