CID 488782

Schembl1401615

Structural Information

Molecular Formula
C18H12BrClN4O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Br)Cl
InChI
InChI=1S/C18H12BrClN4O/c1-11-8-13(20)9-15(19)17(11)25-16-6-7-22-18(24-16)23-14-4-2-12(10-21)3-5-14/h2-9H,1H3,(H,22,23,24)
InChIKey
QIUVMMIRTAYVRC-UHFFFAOYSA-N
Compound name
4-[[4-(2-bromo-4-chloro-6-methylphenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

413.9883 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.99558 183.2
[M+Na]+ 436.97752 197.5
[M-H]- 412.98102 188.9
[M+NH4]+ 432.02212 193.8
[M+K]+ 452.95146 181.6
[M+H-H2O]+ 396.98556 172.8
[M+HCOO]- 458.98650 197.5
[M+CH3COO]- 473.00215 193.3
[M+Na-2H]- 434.96297 187.7
[M]+ 413.98775 197.3
[M]- 413.98885 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe